GENERAL INFO
Title:
000064985
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38804
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 22 H 30 O 6
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1305.93933263
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.2529
1.2939
3.1171
4.0578
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-191.5501
-156.6681
-170.0131
14.9100
0.6406
-1.0505
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1305.93931249
Eh
Zero-point correction
0.476433
Eh
Thermal correction to Energy
0.505570
Eh
Thermal correction to Enthalpy
0.506514
Eh
Thermal correction to Gibbs Free Energy
0.418477
Eh
Sum of electronic and zero-point Energies
-1305.462879
Eh
Sum of electronic and thermal Energies
-1305.433742
Eh
Sum of electronic and thermal Enthalpies
-1305.432798
Eh
Sum of electronic and thermal Free Energies
-1305.520835
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-14.4069
40.0662
43.3946
43.9013
47.8323
60.3146
70.7819
78.2091
82.0512
92.8217
108.9446
118.0573
129.6927
157.2671
161.8508
180.2108
183.8120
193.0520
205.6424
215.6559
228.6469
232.8494
244.6552
253.2699
258.2561
282.9285
301.7532
304.4783
308.3930
316.2192
326.5292
341.5664
346.6995
348.2511
355.1126
368.2366
378.9638
399.7875
401.8518
422.5973
438.7665
444.1912
467.8667
495.4593
518.2092
538.8732
567.3923
573.8261
584.8786
618.5556
631.2281
658.0042
676.5683
709.2131
710.4589
737.5359
758.3158
775.3380
784.7271
812.4923
831.6522
835.6990
862.6888
869.9779
879.0290
891.2617
920.3871
928.7301
938.3166
939.8626
959.6474
965.1478
967.9312
980.2048
986.7646
993.7836
997.6194
1006.6862
1015.7468
1028.0895
1032.8093
1038.1341
1045.6811
1047.3912
1056.5371
1096.4802
1103.8716
1110.5331
1122.6369
1126.0873
1135.6827
1143.6775
1162.7783
1176.7669
1193.9438
1197.3374
1207.1641
1214.1151
1230.5739
1240.1532
1244.5398
1256.0130
1267.2134
1281.4192
1285.0625
1292.9559
1303.7840
1311.9291
1314.7758
1331.7634
1343.6401
1355.7722
1361.5026
1366.4771
1374.2784
1380.7587
1385.8806
1392.9618
1402.3602
1405.0532
1424.4058
1441.9026
1451.9193
1453.5640
1454.4188
1460.6893
1464.0613
1465.5691
1466.0756
1472.2277
1474.6881
1479.7512
1491.1939
1494.1068
1619.6396
1636.1293
1649.1501
1658.8226
2946.9523
2948.4188
2960.5876
2975.5388
2978.6088
2984.4392
2988.3379
2998.6467
3005.0098
3010.2647
3020.2842
3045.1513
3048.8250
3060.6280
3061.8886
3065.7474
3069.3321
3071.7235
3080.4816
3081.2680
3087.4223
3091.9707
3097.5042
3109.7536
3112.9497
3141.3274
3156.9321
3516.8457
3527.3486
3551.1809
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.2390
-1.3547
-3.1012
4.0578
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-191.7756
-156.6391
-169.9482
-14.9020
-0.5766
-1.3317
Report data
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