GENERAL INFO
Title:
/3b_tBu 4b_endo
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/305520
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
Guo, Wentao
Formula:
C26H36N2O4Si
Calculation type:
Geometry optimization Minimum
Method(s):
RM062X
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1711.77831568
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2202
-2.1160
-1.3733
2.5321
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-198.3642
-180.2551
-216.8566
0.2347
8.0729
-7.9509
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1711.77831568
Eh
Zero-point correction
0.588167
Eh
Thermal correction to Energy
0.622002
Eh
Thermal correction to Enthalpy
0.622946
Eh
Thermal correction to Gibbs Free Energy
0.523757
Eh
Sum of electronic and zero-point Energies
-1711.190148
Eh
Sum of electronic and thermal Energies
-1711.156314
Eh
Sum of electronic and thermal Enthalpies
-1711.155370
Eh
Sum of electronic and thermal Free Energies
-1711.254559
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.8618
21.8588
23.9060
38.2971
47.8753
60.7424
74.6192
87.2773
91.4954
101.8822
111.8827
121.2956
124.8253
139.1008
156.0222
176.4510
186.0351
189.0883
197.9317
200.0030
207.6146
220.4538
229.0175
232.1152
236.5760
251.0002
262.9463
267.1216
276.6956
285.9146
290.2723
294.0443
303.4601
312.0125
313.0404
317.1582
329.4750
342.9895
352.6283
365.2580
370.7074
393.5336
395.6701
400.8556
402.3312
414.0681
446.5268
464.8048
475.4417
487.4430
494.6276
528.7382
546.6683
548.1621
568.6625
577.3260
587.9734
600.1299
637.2582
654.4508
682.7007
705.5173
712.1832
715.2919
737.1275
764.5384
768.3436
771.4884
773.7662
786.1048
796.6348
808.3643
810.3693
824.6735
848.6923
854.0320
868.1486
870.0061
874.2887
877.6210
892.1880
928.7668
949.1712
957.7330
963.3054
967.0488
969.6176
973.9957
975.2895
975.9922
983.1426
997.8325
1028.0484
1039.3870
1041.8680
1054.2894
1058.6799
1062.2535
1067.1678
1074.8997
1082.7391
1118.1274
1123.1730
1154.2489
1160.1183
1162.9898
1175.4164
1180.7837
1190.4630
1194.4871
1241.8101
1242.8837
1245.3817
1251.5363
1257.8295
1264.1960
1269.4373
1277.4253
1293.9835
1295.3423
1306.0696
1316.7237
1322.2497
1324.2482
1330.4497
1342.6837
1351.5825
1372.2505
1376.9498
1398.7360
1419.4299
1420.3534
1422.8443
1423.0324
1435.4841
1439.7659
1450.1579
1451.9239
1477.0618
1480.8046
1486.5700
1493.5870
1497.8808
1499.7611
1508.8282
1510.1498
1511.3012
1511.9775
1513.1552
1519.9022
1521.2180
1524.6609
1530.7232
1533.4806
1535.0788
1537.2800
1538.4765
1540.2345
1548.5788
1551.9796
1679.1588
1689.3848
1754.0652
1834.1201
1847.6156
3033.3400
3050.7324
3052.6886
3056.2374
3076.2877
3083.4882
3083.9301
3087.2640
3092.0327
3116.3253
3117.2842
3120.8457
3124.5279
3130.3200
3136.2274
3137.7298
3146.5136
3149.9490
3150.5408
3155.3567
3159.0521
3161.5064
3166.3573
3169.7611
3171.5253
3172.4092
3177.6818
3185.4284
3186.9304
3192.0690
3202.6622
3224.4050
3238.1406
3243.9582
3245.3798
3252.1807
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2201
-2.1160
-1.3733
2.5322
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-198.3643
-180.2551
-216.8565
0.2347
8.0729
-7.9509
Report data
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