GENERAL INFO
Title:
000058432
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35369
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 26 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:
-884.090644501
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0445
-0.3625
2.1780
2.2084
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.0709
-118.2368
-121.1301
-2.4486
-4.3303
2.0123
JOB
|
Energies
Energy
Value
Units
SCF Done:
-884.090619443
Eh
Zero-point correction
0.394594
Eh
Thermal correction to Energy
0.416022
Eh
Thermal correction to Enthalpy
0.416966
Eh
Thermal correction to Gibbs Free Energy
0.342035
Eh
Sum of electronic and zero-point Energies
-883.696026
Eh
Sum of electronic and thermal Energies
-883.674598
Eh
Sum of electronic and thermal Enthalpies
-883.673654
Eh
Sum of electronic and thermal Free Energies
-883.748584
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-26.5054
-2.7679
21.2902
24.9307
31.5772
44.9670
58.0515
71.0139
78.2062
104.3004
117.6148
132.3202
150.9223
178.6593
200.7252
216.7328
239.1953
244.1279
264.1499
281.2189
284.4341
293.0861
312.2644
335.7776
376.1868
387.0296
432.3014
441.2919
456.3617
479.5060
505.8833
537.6871
541.6965
552.8880
584.2350
647.5120
698.4048
716.7316
729.4799
754.1455
757.9175
777.7669
798.1949
803.9110
826.9982
858.6247
890.7130
914.7727
920.8318
933.5377
956.0521
981.0782
987.0672
1001.6772
1025.1463
1035.3375
1040.7208
1049.3445
1067.7000
1074.1273
1081.5347
1089.7403
1094.9235
1122.9130
1130.9092
1167.7721
1172.1856
1204.8498
1212.9945
1221.8876
1226.4370
1256.4396
1264.0598
1285.7855
1292.5941
1293.4406
1311.3051
1328.2399
1349.9607
1359.7457
1364.1453
1378.7290
1382.1173
1385.9652
1394.5261
1395.7086
1402.4712
1409.0146
1446.5541
1462.8613
1465.1920
1465.6197
1470.0179
1472.3475
1473.8654
1476.8301
1478.3584
1480.4754
1484.4517
1491.3003
1491.6714
1499.7103
1502.8760
1588.2285
1625.0036
1653.4705
2840.3046
2849.5073
2954.1824
2975.1492
2978.1783
2978.9536
2984.2167
3007.1230
3008.8747
3020.5589
3027.8781
3034.9905
3054.1737
3057.1492
3072.8994
3075.1764
3077.7043
3083.1164
3084.4472
3084.9073
3091.6041
3095.9648
3107.4015
3111.6213
3138.5956
3574.1953
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0815
-1.7794
1.3048
2.2080
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.2623
-119.5859
-120.2213
-4.6460
-1.1113
2.7416
Report data
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