GENERAL INFO
Title:
hbtp_ppp_temp
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/308536
Program:
Gaussian 16 ES64L-G16RevA.03
Author:
Artigas Ruf, Albert
Formula:
C42H24
Calculation type:
Single point Structure
Method(s):
RwB97XD - Grimme-D2
Temperature
328.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1613.31366924
Eh
Zero-point correction
0.529439
Eh
Thermal correction to Energy
0.563258
Eh
Thermal correction to Enthalpy
0.564297
Eh
Thermal correction to Gibbs Free Energy
0.464177
Eh
Sum of electronic and zero-point Energies
-1612.784230
Eh
Sum of electronic and thermal Energies
-1612.750411
Eh
Sum of electronic and thermal Enthalpies
-1612.749372
Eh
Sum of electronic and thermal Free Energies
-1612.849492
Eh
IR spectrum
Selected frequency:
.... select ....
Base
34.2182
34.7738
53.9206
59.6429
66.5097
66.9768
93.0057
109.7064
110.8872
118.7625
119.4433
157.1028
176.5455
176.9945
206.3460
215.0917
235.3272
237.3004
263.7978
265.8029
298.0486
299.7690
303.2532
332.6306
348.8199
382.5411
382.7900
405.7734
423.1426
423.4884
435.6217
453.0329
453.5887
479.4753
482.9549
484.6977
503.0168
513.3637
513.7665
542.1650
559.7031
560.9861
579.0970
579.5462
589.4646
590.5957
593.3481
634.1572
634.5107
634.7129
639.8575
640.2357
678.8228
683.5557
683.9523
690.1657
739.1190
743.8988
744.0069
759.7222
767.7530
768.7081
774.7400
782.6910
786.2204
786.5192
801.2492
801.4318
809.6598
824.3523
825.8359
826.0749
836.3379
839.3603
856.9473
891.4327
891.4512
903.5275
904.3423
907.4711
924.4426
925.0823
927.8795
997.6283
999.7278
1001.1426
1004.1463
1006.2994
1006.5928
1017.3783
1028.3967
1029.6206
1029.7403
1032.5266
1033.5945
1035.1093
1036.4183
1038.2871
1038.9035
1041.3376
1083.6542
1084.0696
1087.8185
1088.5993
1090.8633
1096.1512
1123.8793
1124.3574
1148.6962
1150.5605
1151.0417
1170.4631
1182.0769
1183.5295
1184.3860
1187.2200
1189.7101
1192.9126
1199.4755
1200.4141
1251.2482
1254.3476
1254.8505
1271.6738
1274.5905
1277.7413
1304.3370
1309.7479
1310.4277
1327.1040
1330.2368
1349.9173
1369.3667
1375.6758
1376.0472
1388.7770
1390.6410
1391.6473
1393.5369
1408.4626
1439.0884
1439.4923
1483.9250
1484.9095
1485.3611
1494.4650
1497.2616
1497.8422
1521.0375
1521.8878
1542.1664
1544.5761
1548.1352
1548.7060
1604.1381
1604.6783
1633.9843
1662.1979
1662.3655
1669.2492
1670.7558
1670.8323
1700.4200
1700.5133
1701.3196
1702.8432
1703.7327
1703.9913
3206.6606
3206.9752
3207.0595
3208.0312
3208.1452
3208.2152
3219.1150
3219.2940
3219.4827
3222.1541
3222.4500
3222.6128
3230.2420
3230.3263
3230.5752
3236.5836
3238.8797
3239.1650
3242.9983
3244.1906
3244.3244
3247.0505
3249.8821
3258.4871
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0007
-0.0007
0.0004
0.0011
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-212.8458
-212.8803
-241.6921
0.0010
0.0023
-0.0013
Report data
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