GENERAL INFO
Title:
000058822
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38119
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 22 H 27 N 1 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:
-1133.46800455
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.3553
2.4933
-1.8870
4.5864
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-146.5144
-144.0954
-153.1418
-1.5791
4.3273
1.6002
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1133.46790690
Eh
Zero-point correction
0.442172
Eh
Thermal correction to Energy
0.465950
Eh
Thermal correction to Enthalpy
0.466895
Eh
Thermal correction to Gibbs Free Energy
0.385459
Eh
Sum of electronic and zero-point Energies
-1133.025735
Eh
Sum of electronic and thermal Energies
-1133.001957
Eh
Sum of electronic and thermal Enthalpies
-1133.001012
Eh
Sum of electronic and thermal Free Energies
-1133.082448
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-14.3243
3.5210
26.0282
29.9478
36.8170
53.4159
66.5502
73.5617
77.9254
104.8041
118.6006
156.7204
165.3562
189.1338
214.2837
223.0427
235.8327
247.3429
275.4294
295.0799
312.4481
336.6405
343.4331
355.9908
359.9874
363.8954
399.4030
402.7608
406.1954
435.2639
473.1318
485.1455
491.5889
502.0379
525.5715
531.0364
583.9257
616.0104
617.2935
665.1065
681.0098
699.8390
706.1555
717.7379
739.1904
752.9348
769.1981
777.3010
792.3881
802.9135
818.9572
851.2400
854.1000
866.3827
868.2843
900.0910
911.4756
918.8420
938.1966
947.6143
973.4553
975.5416
987.6642
989.8244
991.5692
995.4016
1003.2809
1004.1579
1017.8915
1025.7983
1033.0875
1038.9266
1045.7191
1046.5920
1058.9182
1081.6700
1087.7292
1099.7612
1114.5203
1123.8400
1135.4862
1152.1889
1154.0124
1170.1794
1170.6272
1184.7432
1185.8131
1190.0035
1199.0900
1215.2023
1218.1388
1254.0952
1267.0368
1269.9099
1288.6185
1291.2520
1314.8080
1318.1207
1326.6382
1327.7595
1337.2136
1338.6778
1355.6129
1356.6452
1363.4197
1379.8869
1380.4653
1381.8736
1432.7137
1432.9827
1439.7193
1450.4389
1454.5225
1458.1601
1460.9148
1465.0843
1476.2403
1477.0144
1482.3940
1482.6341
1487.5665
1587.8057
1589.4474
1592.0175
1609.0310
1613.6405
2806.8530
2816.9975
2857.3259
2983.5673
2996.4808
3004.9823
3005.2267
3022.0143
3030.9857
3033.8801
3042.8015
3053.4669
3062.8800
3072.4520
3076.8777
3081.0037
3112.6290
3114.8276
3121.3899
3129.6128
3131.8201
3140.9137
3145.4442
3157.8863
3159.8127
3172.6881
3426.9352
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.4546
-2.6567
-1.4283
4.5861
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-147.5226
-145.6727
-151.4900
-2.3159
-3.8412
-3.4549
Report data
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