GENERAL INFO
Title:
000116238
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89862
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 19 H 25 N 1 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:
-867.790000880
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.7473
-1.3619
-0.1670
1.5624
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-120.8039
-118.5420
-123.9702
-1.8829
3.3748
-2.4466
JOB
|
Energies
Energy
Value
Units
SCF Done:
-867.789987670
Eh
Zero-point correction
0.393367
Eh
Thermal correction to Energy
0.414986
Eh
Thermal correction to Enthalpy
0.415930
Eh
Thermal correction to Gibbs Free Energy
0.337559
Eh
Sum of electronic and zero-point Energies
-867.396621
Eh
Sum of electronic and thermal Energies
-867.375002
Eh
Sum of electronic and thermal Enthalpies
-867.374058
Eh
Sum of electronic and thermal Free Energies
-867.452428
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.5222
19.9457
25.3787
30.9236
33.2451
56.2343
62.6269
79.7267
88.9723
106.4339
134.1278
147.5798
173.7810
179.3643
196.9084
211.8983
233.2144
254.0082
289.9824
309.7300
358.9478
401.1764
402.6390
421.6710
459.4495
475.2587
490.8639
565.4239
607.7183
615.2511
616.8031
651.3912
689.7123
704.3951
705.2325
738.4784
741.5272
770.2355
802.9727
821.2170
830.2844
855.4379
859.5296
861.6454
894.8291
920.1702
934.5279
936.5342
941.2441
977.9463
983.1274
990.0587
990.7536
996.4628
998.8012
1004.8228
1023.8794
1026.7943
1034.4421
1035.3206
1067.7860
1079.2000
1081.6469
1086.1127
1097.8196
1127.8184
1147.9489
1156.9702
1169.9466
1171.8878
1179.9206
1185.3022
1189.1145
1197.4052
1209.3265
1229.0017
1260.6164
1267.5012
1272.1764
1280.0677
1285.2116
1290.1588
1316.3836
1322.1441
1336.6737
1348.2636
1371.6083
1382.7337
1386.0681
1390.8971
1403.1802
1433.9613
1441.8898
1454.6608
1467.3905
1473.4049
1478.1296
1480.1253
1481.1707
1481.8022
1485.7225
1492.0429
1498.8109
1591.5877
1594.6613
1610.1835
1614.4520
2847.7255
2888.3110
2901.8298
2940.0934
2956.5613
2968.3825
2973.2655
2993.2044
2994.1950
3008.2979
3033.3503
3040.3238
3070.1984
3072.5858
3112.8005
3118.2390
3124.8855
3126.6161
3136.5875
3140.1230
3147.9035
3157.7532
3163.0657
3178.3828
3418.8668
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.6834
1.3673
0.3239
1.5625
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-121.1334
-118.2899
-124.2854
2.6727
-3.2110
-1.7685
Report data
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