GENERAL INFO
Title:
000057263
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36036
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 24 N 2 O 3
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:
-958.041284635
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.8613
-2.7269
5.4044
7.1801
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-85.7819
-133.0494
-129.3411
-4.3624
2.8772
5.8661
JOB
|
Energies
Energy
Value
Units
SCF Done:
-958.041306786
Eh
Zero-point correction
0.375863
Eh
Thermal correction to Energy
0.399338
Eh
Thermal correction to Enthalpy
0.400282
Eh
Thermal correction to Gibbs Free Energy
0.320385
Eh
Sum of electronic and zero-point Energies
-957.665444
Eh
Sum of electronic and thermal Energies
-957.641969
Eh
Sum of electronic and thermal Enthalpies
-957.641024
Eh
Sum of electronic and thermal Free Energies
-957.720922
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.5858
24.0779
29.7975
42.5925
59.2432
68.4607
78.5593
84.1283
90.3884
108.2412
114.7782
129.1613
135.6832
160.7274
173.8511
200.1135
218.2329
230.3184
245.0472
248.6277
278.5534
310.6755
337.9523
358.4683
371.5284
403.2241
410.6417
416.2495
423.8292
449.8924
481.7221
516.1994
537.8132
568.0822
580.8989
589.5338
619.1933
632.0556
695.6784
727.7822
761.9194
776.5689
781.4322
792.5712
800.4802
829.3458
834.5035
861.0463
890.6653
903.5737
933.5432
939.9375
956.5048
964.0685
1000.3867
1015.3388
1023.5802
1032.2621
1038.4395
1070.6317
1080.0220
1096.5763
1113.9531
1118.1168
1129.9455
1135.6982
1143.7877
1179.8153
1209.3898
1211.6838
1228.9584
1248.2058
1261.2825
1261.7318
1294.7865
1306.4597
1316.5766
1340.8117
1356.5412
1358.9964
1363.6790
1374.0095
1382.6269
1387.0984
1389.7858
1398.9765
1408.2688
1424.1258
1442.0608
1454.1356
1460.7945
1461.0005
1467.1856
1470.8521
1476.6613
1477.4931
1477.9974
1482.2198
1487.3555
1496.1517
1503.6691
1582.9468
1595.1981
1604.4776
1626.9097
2952.1445
2982.7804
2984.1779
2985.3155
2996.0155
2996.6578
3000.1984
3006.5331
3009.9521
3052.5785
3058.8399
3069.3198
3073.9304
3083.9342
3086.2987
3089.7721
3093.3980
3102.7168
3104.9913
3129.7256
3148.4558
3155.9938
3169.0042
3184.7010
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.7848
-2.4745
5.5773
7.1801
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-86.3502
-132.6732
-130.9731
-4.2786
2.9114
6.5533
Report data
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