GENERAL INFO
Title:
000104577
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87132
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 28 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:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-734.017095599
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.1225
2.0613
-1.9806
3.5605
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-94.8252
-107.9805
-109.6722
4.4030
-0.9779
1.9864
JOB
|
Energies
Energy
Value
Units
SCF Done:
-734.017083729
Eh
Zero-point correction
0.399856
Eh
Thermal correction to Energy
0.420777
Eh
Thermal correction to Enthalpy
0.421721
Eh
Thermal correction to Gibbs Free Energy
0.350086
Eh
Sum of electronic and zero-point Energies
-733.617228
Eh
Sum of electronic and thermal Energies
-733.596307
Eh
Sum of electronic and thermal Enthalpies
-733.595363
Eh
Sum of electronic and thermal Free Energies
-733.666997
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.4769
24.8158
42.5255
53.3198
78.0567
92.2210
123.9569
132.5135
161.5869
183.0966
192.0903
208.4394
214.8204
216.6873
237.3330
242.8024
253.2936
284.4210
299.8130
302.7439
320.5025
335.5832
350.6919
364.0133
377.4849
407.4500
423.1666
460.5713
475.9259
483.2888
545.3120
560.2407
577.3616
584.8123
680.9667
728.3561
754.9388
773.9275
783.5153
826.4845
861.2255
878.4037
889.4057
902.0520
920.2256
932.8267
936.5724
942.2563
960.6032
981.1859
1010.6104
1013.3860
1019.2096
1065.7203
1071.2682
1073.9265
1079.3045
1095.5451
1119.9284
1126.9821
1181.3339
1195.5141
1207.4676
1211.0608
1216.4649
1241.2062
1247.4910
1248.5974
1291.2842
1294.0462
1296.8837
1311.3630
1321.7003
1339.9279
1344.5234
1357.5006
1365.3176
1368.3746
1382.2518
1384.1721
1387.1801
1388.1921
1394.7684
1430.2519
1449.1812
1452.1281
1453.8652
1456.4251
1462.0559
1466.0149
1468.4234
1469.0085
1470.7279
1472.2236
1476.1428
1477.3593
1481.7274
1482.2471
1485.6748
1493.5814
1590.3906
2928.7340
2965.3283
2966.7708
2970.3824
2975.3640
2981.3529
2981.7032
2982.4538
2993.0238
2996.2381
2998.7648
3003.4339
3050.2473
3056.3625
3058.7612
3060.7602
3060.8733
3064.5036
3071.5097
3072.0235
3074.6847
3078.9435
3080.9312
3081.9106
3090.2653
3096.4315
3099.8005
3102.7185
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.9412
1.5505
2.5495
3.5598
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-94.7464
-108.6083
-109.5696
-2.5977
-3.7445
-1.6796
Report data
This HTML file