GENERAL INFO
Title:
000064573
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39952
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 30 N 2 O 1
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:
-887.419275165
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.6318
-0.5932
-0.4726
1.7994
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-114.6249
-136.2820
-125.3384
0.5872
-0.9986
-4.8173
JOB
|
Energies
Energy
Value
Units
SCF Done:
-887.419235620
Eh
Zero-point correction
0.457459
Eh
Thermal correction to Energy
0.474746
Eh
Thermal correction to Enthalpy
0.475690
Eh
Thermal correction to Gibbs Free Energy
0.413472
Eh
Sum of electronic and zero-point Energies
-886.961777
Eh
Sum of electronic and thermal Energies
-886.944490
Eh
Sum of electronic and thermal Enthalpies
-886.943546
Eh
Sum of electronic and thermal Free Energies
-887.005764
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-14.3320
35.8634
42.2737
67.6690
112.7303
132.0895
191.3716
214.5518
253.5012
263.2300
274.1180
287.3757
297.3846
299.7972
360.7190
377.4549
382.3173
389.8022
392.4284
408.8757
418.0389
435.0347
445.1523
462.7535
497.1008
526.2467
560.9363
577.1320
603.9596
628.8924
634.0080
641.7531
706.4659
759.3356
770.2785
788.0584
795.9214
807.8205
811.4008
812.2720
849.6950
868.5073
871.1649
871.7182
878.5916
896.2236
922.9996
935.6640
947.6012
958.0473
966.0920
967.2741
975.4153
981.5927
989.1888
1008.2790
1033.9979
1036.7216
1045.9869
1047.5346
1049.6959
1062.3356
1072.9494
1086.0184
1097.1107
1098.6221
1100.3942
1106.9043
1109.2164
1117.0126
1133.0396
1160.6861
1169.5005
1178.5691
1180.7953
1185.5368
1188.6305
1215.8086
1230.0218
1248.6270
1254.0866
1266.6072
1272.4852
1279.1621
1284.8163
1288.5981
1291.1009
1300.8927
1304.1515
1306.1759
1307.8212
1312.1412
1312.4929
1322.6107
1323.0530
1325.4027
1331.8545
1339.6552
1341.8856
1349.4782
1351.1413
1354.4840
1360.4748
1362.1316
1376.0245
1449.3024
1453.8523
1459.8708
1460.3233
1464.3192
1465.1016
1468.1348
1471.2945
1477.3720
1484.0168
1485.5753
1496.5121
2908.2852
2950.3732
2952.8278
2956.5018
2959.3341
2960.9922
2961.7004
2966.2508
2966.4408
2983.1915
2985.3585
2987.1219
2990.7438
2994.7656
3002.5979
3011.2769
3013.6902
3017.0215
3018.6536
3026.1688
3026.2025
3027.2651
3031.2602
3036.6396
3039.4047
3059.7753
3064.4946
3076.0669
3431.5572
3531.0628
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.6263
-0.5004
-0.5854
1.7994
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-114.6871
-133.7477
-127.9342
0.5591
-0.8733
-6.6923
Report data
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