GENERAL INFO
Title:
000064460
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/40020
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 21 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:
-939.587996881
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.0539
1.8917
-0.0166
2.1656
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-103.4696
-142.2466
-124.4207
-8.0538
0.0650
0.1289
JOB
|
Energies
Energy
Value
Units
SCF Done:
-939.587995397
Eh
Zero-point correction
0.351022
Eh
Thermal correction to Energy
0.367365
Eh
Thermal correction to Enthalpy
0.368309
Eh
Thermal correction to Gibbs Free Energy
0.306659
Eh
Sum of electronic and zero-point Energies
-939.236973
Eh
Sum of electronic and thermal Energies
-939.220630
Eh
Sum of electronic and thermal Enthalpies
-939.219686
Eh
Sum of electronic and thermal Free Energies
-939.281336
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-3.1097
25.4091
37.1809
53.7502
120.5371
121.6516
191.7100
196.2542
203.1470
244.3295
253.0371
301.0459
322.2007
356.0499
367.2418
395.0675
396.0097
419.3803
423.8130
432.2332
433.1540
456.6675
517.0443
530.8288
543.3401
573.7401
642.2216
643.9821
665.1840
672.8769
707.3289
726.2157
766.5927
790.3226
799.7335
803.5511
808.8684
866.5223
872.7166
874.7452
881.1082
884.7498
887.3002
902.3030
918.9300
940.9692
947.9127
957.6285
973.5910
975.8996
982.5955
996.8922
998.8235
1045.9774
1049.8479
1056.5959
1065.4767
1085.0943
1098.5495
1105.6278
1107.5496
1109.1447
1115.2535
1151.2282
1164.2383
1177.9214
1188.4097
1195.7522
1207.3092
1257.2484
1275.5253
1279.6111
1281.0138
1287.4746
1290.2871
1292.3074
1300.3630
1307.0971
1312.3683
1314.1593
1326.6016
1341.5013
1347.1547
1354.8711
1358.0596
1362.2852
1363.2612
1419.4821
1450.3124
1453.2937
1460.4830
1462.8201
1463.6714
1470.5413
1473.9052
1487.5074
1547.3408
1597.7294
1625.3143
2953.6978
2964.1144
2965.5338
2966.6049
2966.7273
2968.7578
2988.2605
2996.5333
2997.3243
3008.8840
3010.5093
3022.5920
3023.9779
3031.3498
3033.2916
3038.2406
3055.4844
3165.6261
3189.4923
3213.9662
3228.0931
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.0630
-1.8867
0.0037
2.1655
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-103.7138
-142.1073
-124.4197
8.3698
-0.0383
0.0074
Report data
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