GENERAL INFO
Title:
000289566
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/183308
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C14H22N2O2
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:
-805.503757671
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0000
-1.3549
0.0000
1.3549
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-133.7756
-97.7915
-107.8098
-0.0001
-4.0635
-0.0003
JOB
|
Energies
Energy
Value
Units
SCF Done:
-805.503763370
Eh
Zero-point correction
0.344996
Eh
Thermal correction to Energy
0.361601
Eh
Thermal correction to Enthalpy
0.362545
Eh
Thermal correction to Gibbs Free Energy
0.300542
Eh
Sum of electronic and zero-point Energies
-805.158768
Eh
Sum of electronic and thermal Energies
-805.142163
Eh
Sum of electronic and thermal Enthalpies
-805.141219
Eh
Sum of electronic and thermal Free Energies
-805.203221
Eh
IR spectrum
Selected frequency:
.... select ....
Base
28.9780
52.2443
56.7245
92.2792
112.2997
112.8520
171.6380
197.5019
208.5371
232.8939
249.0399
262.0279
268.1977
353.6957
365.4103
383.5014
394.6268
410.7876
424.3622
460.8223
463.6869
465.0491
489.0344
526.0833
540.5321
567.6530
628.0382
677.0880
722.7708
763.1480
797.4183
801.8318
810.3034
836.5649
845.5395
848.8510
867.3604
903.7406
909.9317
910.8381
948.2405
1002.8938
1022.5424
1025.6608
1027.8355
1038.6696
1047.2765
1053.2181
1053.5714
1082.4092
1082.4600
1105.5106
1105.7796
1113.3923
1163.8220
1166.6886
1175.0748
1195.3107
1195.3832
1202.7836
1227.6375
1237.0216
1252.2602
1254.2004
1281.9501
1282.1562
1310.7398
1319.5791
1330.0071
1335.4512
1335.7067
1338.2620
1346.9352
1347.5564
1365.6561
1367.2670
1372.5342
1373.8743
1383.0803
1384.5052
1445.5146
1445.5700
1448.2019
1452.7358
1453.7635
1454.0934
1454.2629
1454.6823
1462.8873
1464.5472
1609.7566
1629.0460
2898.6477
2899.0901
2905.5955
2907.3291
2943.3429
2949.7708
2949.8973
2950.5165
2953.6541
2953.8286
3034.9627
3037.9664
3038.4062
3038.4450
3059.1652
3059.4013
3079.4792
3079.5227
3082.8633
3083.0544
3133.7023
3153.1397
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0000
-1.3549
0.0000
1.3549
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-133.6913
-97.8967
-107.8941
0.0000
-4.3238
0.0000
Report data
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