GENERAL INFO
Title:
000055421
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37123
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 22 H 29 N 3 O 3
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:
-1244.00648592
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.7918
-4.9961
-0.6374
5.0985
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-175.5534
-158.8020
-171.3946
41.4000
-14.7308
0.3057
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1244.00641969
Eh
Zero-point correction
0.474835
Eh
Thermal correction to Energy
0.502669
Eh
Thermal correction to Enthalpy
0.503613
Eh
Thermal correction to Gibbs Free Energy
0.411903
Eh
Sum of electronic and zero-point Energies
-1243.531585
Eh
Sum of electronic and thermal Energies
-1243.503751
Eh
Sum of electronic and thermal Enthalpies
-1243.502807
Eh
Sum of electronic and thermal Free Energies
-1243.594517
Eh
IR spectrum
Selected frequency:
.... select ....
Base
8.8058
11.5659
21.4391
29.9049
44.3497
57.2996
64.7945
69.0370
74.3598
86.7109
100.4549
107.6357
110.7728
126.5732
135.5212
151.8159
171.0849
189.0845
195.8112
200.8217
233.9168
256.0128
270.1532
293.3412
306.2915
328.6990
342.6209
349.6459
365.0646
373.5298
394.6608
414.7466
446.8733
451.4278
471.6387
486.4178
493.8983
522.1786
524.5989
547.8598
560.7318
577.1659
593.7832
620.4217
628.9152
632.7717
643.9308
700.3349
722.7681
743.9638
755.7267
760.6058
770.6989
776.9530
785.6917
802.8325
835.4455
849.1546
854.6078
856.6721
883.0583
917.7919
919.8894
930.7315
933.4100
949.1287
955.3740
969.2791
976.7332
989.3053
990.7302
1001.7949
1011.4081
1039.2090
1041.8492
1051.8154
1058.6370
1068.8192
1083.1896
1089.2720
1095.8619
1113.7414
1121.2398
1122.5593
1140.8615
1150.6170
1153.4091
1166.3710
1176.0315
1181.3883
1182.3515
1199.9518
1209.7332
1214.1130
1218.5638
1237.2053
1255.2738
1269.0975
1275.7619
1281.2730
1286.8166
1290.7093
1305.5863
1305.9293
1340.5110
1348.4604
1353.9773
1364.0306
1369.5705
1377.0076
1384.5428
1386.2237
1388.6467
1397.1749
1418.9355
1422.1524
1443.6438
1448.2948
1453.7484
1455.9031
1458.9724
1464.2833
1469.2393
1469.7020
1471.2182
1477.2682
1481.9565
1488.5726
1489.8482
1497.2489
1507.1029
1572.1388
1590.2811
1609.3557
1621.8169
1629.3197
2822.7185
2839.9587
2853.3763
2902.4706
2925.7263
2937.4851
2964.3792
2993.4526
2994.2130
2994.4307
3009.9817
3029.4085
3046.1687
3052.8683
3057.6395
3078.0208
3082.9018
3094.7942
3097.2821
3111.7170
3111.7321
3128.3250
3143.7264
3157.1678
3160.9921
3165.6546
3169.2005
3195.8359
3535.2853
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7676
-4.9410
0.9957
5.0985
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-175.9483
-159.0429
-171.3702
-42.1958
-11.7566
-0.9620
Report data
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