GENERAL INFO
Title:
000112405
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88082
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 23 H 29 N 1 O 1
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:
-1022.41604308
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
7.6121
-0.2101
-0.0286
7.6150
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-232.5197
-143.8157
-154.2613
-10.5809
-8.2971
2.2571
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1022.41603925
Eh
Zero-point correction
0.459056
Eh
Thermal correction to Energy
0.485408
Eh
Thermal correction to Enthalpy
0.486352
Eh
Thermal correction to Gibbs Free Energy
0.397652
Eh
Sum of electronic and zero-point Energies
-1021.956983
Eh
Sum of electronic and thermal Energies
-1021.930632
Eh
Sum of electronic and thermal Enthalpies
-1021.929687
Eh
Sum of electronic and thermal Free Energies
-1022.018387
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.7406
15.6733
26.9023
28.9530
45.0418
50.9002
61.2929
71.1932
73.6396
84.1102
108.5905
110.8756
115.5229
128.7369
137.9017
143.3027
150.2142
160.3978
170.0807
220.2102
225.4039
228.8002
237.6931
303.0816
324.0267
338.5122
392.3492
403.8463
415.0573
415.3135
442.8008
467.8136
482.0435
499.5516
530.2501
532.2924
550.1774
571.3056
629.5936
644.8762
650.9437
720.7008
724.5082
724.6449
736.3782
747.9875
761.4558
769.4249
799.3084
806.8340
818.1074
833.0446
846.7162
852.1992
860.0223
888.2783
910.7146
943.8251
959.5131
964.5455
970.2724
972.0139
977.9434
988.5587
990.6589
1002.7279
1008.3431
1023.8383
1024.3937
1032.1966
1057.0335
1068.5130
1080.8678
1082.0465
1095.2609
1123.8532
1124.4175
1126.6279
1149.8242
1184.1509
1184.9377
1191.7311
1211.1057
1211.9687
1213.2800
1237.9818
1243.3228
1246.8909
1271.1613
1279.1471
1279.4727
1286.1779
1289.7342
1295.7025
1296.0215
1298.7207
1304.9968
1308.8257
1310.8648
1336.0841
1337.1389
1352.9380
1355.6412
1358.9302
1368.0529
1385.1121
1389.9199
1420.5218
1428.0302
1460.1150
1460.4599
1463.9803
1465.9653
1468.7122
1473.0568
1476.6960
1477.8616
1481.9827
1485.4953
1488.3099
1491.3202
1521.1828
1547.6723
1575.3261
1612.4260
1624.6820
2172.6364
2948.3821
2949.7130
2950.2210
2952.7984
2954.1753
2958.5130
2964.7661
2968.6146
2972.0229
2983.4251
2988.2482
2994.1743
2994.8003
3004.0651
3007.3762
3017.8460
3031.0108
3041.5293
3063.1128
3068.5788
3070.5572
3133.7455
3137.9494
3140.8763
3143.0909
3162.5518
3167.0542
3167.3677
3170.7094
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.6127
-0.1181
0.1149
7.6145
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-240.3003
-144.2693
-154.0144
14.1363
-0.8870
2.2920
Report data
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