GENERAL INFO
Title:
000054439
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/34791
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 30 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:
-1112.87999481
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.3906
2.0776
1.3106
2.8227
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-122.8998
-153.6224
-139.9730
11.7058
-10.6476
-0.1515
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1112.87991132
Eh
Zero-point correction
0.458395
Eh
Thermal correction to Energy
0.485361
Eh
Thermal correction to Enthalpy
0.486305
Eh
Thermal correction to Gibbs Free Energy
0.396678
Eh
Sum of electronic and zero-point Energies
-1112.421516
Eh
Sum of electronic and thermal Energies
-1112.394550
Eh
Sum of electronic and thermal Enthalpies
-1112.393606
Eh
Sum of electronic and thermal Free Energies
-1112.483234
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-26.3095
7.0272
14.6734
20.2522
33.2172
38.9973
43.3354
66.5732
72.7639
87.0271
94.8401
99.4538
122.1743
128.2279
148.9783
160.7377
171.8431
195.0783
208.6711
229.5316
233.0609
240.2082
251.0878
254.7438
259.1692
298.4052
312.1730
332.0025
365.2142
370.2983
399.8310
403.1712
408.2923
415.1466
436.4128
442.0139
455.5644
470.0227
496.6058
519.1802
537.1794
628.5647
630.4458
632.0848
665.1718
696.2227
706.8573
713.5786
738.7410
740.5546
790.4729
797.2176
812.0235
832.4416
836.7576
846.7699
884.8528
891.1382
903.7931
918.0048
920.4300
923.4546
930.4885
936.1818
939.1869
951.5642
966.3554
994.1998
997.4700
1009.6860
1017.9903
1026.3171
1044.7403
1077.9179
1081.7555
1102.1112
1115.2338
1122.3622
1123.7524
1150.0772
1161.2495
1175.4860
1183.1213
1208.9420
1212.4450
1215.8966
1225.5173
1240.0269
1245.3853
1261.8125
1269.8730
1271.9414
1272.9195
1284.9734
1308.9490
1326.9381
1342.8020
1347.9798
1359.3813
1366.9009
1367.4253
1373.3080
1377.9719
1381.8701
1389.6829
1394.9259
1422.4799
1447.6042
1453.9647
1456.4719
1461.3052
1464.2697
1468.3867
1472.8507
1476.2473
1477.7273
1482.1330
1484.4572
1486.8953
1490.4054
1494.5476
1499.9792
1517.8819
1596.2993
1632.5659
1660.1290
2931.2907
2966.9571
2969.0368
2971.2510
2975.6607
2980.8842
2983.8619
2988.6870
2998.8715
3012.5817
3027.5495
3041.7934
3055.5874
3058.7011
3060.9859
3067.3125
3068.2584
3068.4179
3076.7192
3077.1832
3078.0179
3086.5595
3093.0271
3119.7909
3161.5885
3165.4436
3188.2117
3411.5403
3526.1829
3545.6550
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.3385
1.8660
1.6412
2.8226
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-121.5550
-154.7080
-140.7215
12.3047
-8.0912
-2.1547
Report data
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