GENERAL INFO
Title:
000059887
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37484
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 24 N 2 O 4
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:
-1033.09469902
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.5056
2.3358
3.0621
4.5946
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-118.3553
-125.7694
-131.2893
-17.4794
5.1147
-7.3892
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1033.09466159
Eh
Zero-point correction
0.382212
Eh
Thermal correction to Energy
0.405544
Eh
Thermal correction to Enthalpy
0.406488
Eh
Thermal correction to Gibbs Free Energy
0.327454
Eh
Sum of electronic and zero-point Energies
-1032.712450
Eh
Sum of electronic and thermal Energies
-1032.689118
Eh
Sum of electronic and thermal Enthalpies
-1032.688174
Eh
Sum of electronic and thermal Free Energies
-1032.767208
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.2755
27.3128
40.3642
50.7893
57.9001
66.8029
85.8632
94.8488
108.3152
124.9246
141.5661
155.1852
169.1925
178.4624
195.2650
198.8235
213.2999
232.8819
251.6240
284.8340
287.4276
307.7891
314.6147
328.0326
352.1600
357.7838
397.3613
405.6679
450.0223
452.1672
492.3745
515.0697
528.1590
558.4081
574.0756
583.3997
597.1474
655.6556
690.7568
724.9834
732.5155
744.2218
763.3919
777.6564
814.4683
830.9030
837.4111
855.5371
869.9628
882.1557
904.4913
922.2104
954.3205
960.4418
966.9177
997.4309
1008.4749
1042.8326
1069.6220
1086.3560
1089.6336
1108.4091
1111.5153
1112.1504
1120.8265
1138.4515
1150.8249
1156.6648
1157.8069
1167.1501
1182.7894
1193.7870
1217.2076
1221.9204
1233.8821
1239.8371
1261.9112
1296.8329
1307.9139
1313.3676
1328.0118
1335.3568
1340.1837
1347.6287
1357.2549
1361.3030
1385.4704
1407.1229
1420.1036
1441.9136
1444.2595
1445.5879
1455.0943
1460.2052
1461.2888
1465.2493
1466.5993
1468.0207
1469.4962
1470.9049
1473.9871
1478.0068
1480.1738
1485.1772
1496.3677
1579.2522
1592.1732
1615.3113
2941.4514
2952.0055
2952.6833
2966.6818
2968.8353
2972.7576
2976.4589
2983.3466
2995.6836
3009.2491
3017.3866
3025.0218
3030.0462
3039.1078
3051.7072
3060.0489
3060.2725
3081.9424
3124.0968
3126.3764
3126.8477
3155.8338
3170.5493
3384.9042
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.4758
2.2002
3.1840
4.5944
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-118.7840
-125.1666
-132.5574
-17.4957
4.5737
-7.3726
Report data
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