GENERAL INFO
Title:
000059018
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37981
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 19 N 3 O 2
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:
-896.449011674
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.7336
-5.7992
0.8354
8.1977
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-141.8861
-109.4605
-117.1853
19.1336
-3.7955
-3.8949
JOB
|
Energies
Energy
Value
Units
SCF Done:
-896.448936782
Eh
Zero-point correction
0.320944
Eh
Thermal correction to Energy
0.338622
Eh
Thermal correction to Enthalpy
0.339566
Eh
Thermal correction to Gibbs Free Energy
0.273256
Eh
Sum of electronic and zero-point Energies
-896.127993
Eh
Sum of electronic and thermal Energies
-896.110315
Eh
Sum of electronic and thermal Enthalpies
-896.109370
Eh
Sum of electronic and thermal Free Energies
-896.175681
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.3669
28.9171
41.1244
66.8445
71.9574
96.0698
146.4088
174.8322
196.9183
212.6362
233.1831
256.8003
288.3666
304.0887
325.3772
336.1670
359.6821
379.7896
404.2373
424.3722
435.4008
488.3031
524.4576
534.6023
553.5524
572.7234
582.2039
610.2038
650.4224
700.6859
714.7340
720.9808
757.9679
763.2383
788.0618
803.1877
808.8585
824.8810
846.5568
848.3179
881.0394
885.9316
909.9701
916.9252
960.1034
974.9174
980.0988
987.9271
1009.0002
1054.3055
1066.5277
1072.6300
1080.2111
1106.3489
1109.1776
1133.0874
1136.3851
1164.9589
1176.6203
1204.8780
1210.3822
1222.2272
1230.6873
1237.5613
1243.0793
1266.2411
1276.6597
1287.5737
1307.0127
1329.8615
1334.8337
1338.1011
1346.1292
1352.3394
1355.8997
1359.0473
1373.8576
1388.8866
1402.5685
1417.6443
1448.9471
1456.7293
1462.0682
1464.3150
1468.0084
1474.0477
1479.1772
1483.3423
1488.3232
1553.2523
1581.6424
1631.9097
2818.2182
2824.8873
2902.2117
2953.7518
2966.8155
2973.4341
2979.8307
2992.5620
2996.9299
3012.7543
3018.2300
3030.2626
3033.4781
3041.6052
3164.8660
3173.5057
3189.1155
3220.6072
3610.9670
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.7675
5.8195
0.2651
8.1976
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-143.4206
-108.1475
-117.6348
19.4758
1.8229
3.7131
Report data
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