GENERAL INFO
Title:
000109178
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85524
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 22 H 27 N 2 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:
1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1037.65826618
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.2215
0.9932
0.5766
3.4201
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
1.8006
-145.1826
-124.3403
-14.4220
5.8438
-17.2302
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1037.65825820
Eh
Zero-point correction
0.439267
Eh
Thermal correction to Energy
0.464294
Eh
Thermal correction to Enthalpy
0.465238
Eh
Thermal correction to Gibbs Free Energy
0.383015
Eh
Sum of electronic and zero-point Energies
-1037.218991
Eh
Sum of electronic and thermal Energies
-1037.193964
Eh
Sum of electronic and thermal Enthalpies
-1037.193020
Eh
Sum of electronic and thermal Free Energies
-1037.275243
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.4237
18.0404
33.8932
40.9148
53.7260
71.1339
88.5681
109.1350
117.2442
138.5388
146.7284
154.1278
165.8124
180.9459
189.0564
205.1644
216.9893
237.4499
249.5526
253.3316
260.9332
273.5902
295.2016
318.1348
329.4379
345.3477
354.5745
383.7138
402.3698
418.4545
429.8600
462.3735
467.0057
500.6969
518.1149
531.5610
542.6461
554.3167
565.3638
577.4844
615.7949
631.2547
683.0256
688.0443
720.8512
743.7091
754.3087
765.9385
768.8118
798.7226
823.0025
830.3700
840.4488
868.1997
868.6287
890.6197
905.6637
931.9828
941.5332
945.5023
949.7323
962.5838
967.0309
976.4748
984.7227
994.8143
1011.1288
1013.2762
1016.7857
1026.9170
1035.4209
1065.2912
1099.8502
1105.9977
1114.8549
1124.9246
1128.0438
1131.6165
1138.5402
1178.8500
1182.5659
1186.7384
1208.2630
1210.7604
1214.9952
1243.8745
1262.7024
1264.1460
1290.0971
1293.9472
1307.1316
1330.1938
1336.4519
1349.8868
1367.2735
1373.5223
1384.3304
1392.4644
1401.7317
1404.9612
1410.4059
1438.5999
1445.2397
1451.6544
1458.7777
1460.3111
1461.5775
1462.5300
1471.5082
1473.7853
1476.6876
1480.5101
1483.0794
1488.0130
1491.1359
1498.0826
1517.6375
1528.1978
1547.9424
1593.4246
1610.0742
1622.4466
1642.5140
2979.4138
2986.3258
2990.7769
2992.9793
2997.2281
3018.5286
3068.8427
3070.2781
3087.6850
3089.0243
3090.6316
3094.3718
3098.2183
3101.5858
3123.1665
3126.2861
3127.6173
3136.0535
3138.9352
3141.6890
3142.8370
3150.5517
3162.8076
3177.1180
3178.9039
3184.0352
3578.6524
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.3544
0.0367
-1.1429
2.6174
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
0.5032
-114.7204
-154.5144
11.6013
12.4367
0.8097
Report data
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