GENERAL INFO
Title:
000058416
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35366
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 22 N 2 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:
-805.578797318
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0305
-2.0328
2.0301
2.8731
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-89.3015
-111.9116
-107.6153
1.0744
-0.7243
6.6075
JOB
|
Energies
Energy
Value
Units
SCF Done:
-805.578737618
Eh
Zero-point correction
0.340157
Eh
Thermal correction to Energy
0.359133
Eh
Thermal correction to Enthalpy
0.360077
Eh
Thermal correction to Gibbs Free Energy
0.289097
Eh
Sum of electronic and zero-point Energies
-805.238581
Eh
Sum of electronic and thermal Energies
-805.219605
Eh
Sum of electronic and thermal Enthalpies
-805.218661
Eh
Sum of electronic and thermal Free Energies
-805.289640
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-9.2734
12.9778
19.3681
35.3525
47.4192
53.2917
66.1993
82.6048
88.1853
158.3609
168.3291
182.9472
199.0956
222.3665
229.3652
267.5965
275.9549
291.5082
313.4050
351.7819
403.0783
405.7000
439.9468
462.3474
483.2767
553.3324
565.0756
607.1618
617.4474
667.1264
698.3943
705.2996
743.9997
752.2970
787.6845
794.5229
797.9783
809.4154
855.9564
879.9650
914.2678
916.9789
952.7408
978.9648
990.0125
990.8418
996.6260
1022.6553
1026.7246
1060.2599
1065.9087
1076.3786
1083.1366
1085.5543
1092.2432
1110.7191
1124.2871
1167.8294
1172.3036
1185.7935
1196.0378
1207.7774
1214.1735
1230.1177
1236.7307
1275.0785
1285.4319
1291.9229
1311.8712
1325.3510
1355.3253
1362.3278
1366.4864
1383.3870
1387.6429
1388.5863
1390.1825
1442.2320
1462.2285
1463.3280
1470.3093
1473.0396
1474.1123
1480.7951
1485.5723
1486.4272
1487.1947
1490.6355
1492.9742
1595.6139
1615.6011
1663.3322
2853.9864
2862.7343
2904.5448
2974.3443
2982.4701
2984.6383
3018.5193
3022.3084
3035.5310
3038.0916
3048.5628
3074.6894
3076.7299
3091.4132
3092.3343
3093.1720
3116.1088
3124.3119
3136.0205
3147.0205
3163.5762
3568.3624
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0613
1.2981
-2.5622
2.8729
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-89.2185
-107.6824
-112.0466
-0.5799
0.9739
6.7190
Report data
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