GENERAL INFO
Title:
000057070
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36125
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 25 N 1 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:
-904.896890287
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0415
-1.4748
-0.5460
1.5732
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-110.6006
-132.7714
-122.8049
-3.4994
-3.6940
-3.9550
JOB
|
Energies
Energy
Value
Units
SCF Done:
-904.896853401
Eh
Zero-point correction
0.393610
Eh
Thermal correction to Energy
0.414061
Eh
Thermal correction to Enthalpy
0.415005
Eh
Thermal correction to Gibbs Free Energy
0.343022
Eh
Sum of electronic and zero-point Energies
-904.503244
Eh
Sum of electronic and thermal Energies
-904.482792
Eh
Sum of electronic and thermal Enthalpies
-904.481848
Eh
Sum of electronic and thermal Free Energies
-904.553831
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.1611
36.7401
37.2204
41.8165
55.7530
101.2556
114.5681
117.3798
137.5154
174.9172
197.9501
202.1736
228.5804
231.8672
239.7227
257.5181
299.4646
316.1548
335.1350
353.8054
356.2275
365.8789
402.0348
428.2753
437.0377
451.6446
463.5915
475.7980
537.2901
570.1633
572.4471
593.5055
648.1617
677.2876
706.8913
733.4297
762.0443
772.6417
795.1872
804.1590
815.2514
835.0926
848.0022
887.8723
892.5384
920.9088
922.6520
951.6894
966.4176
969.4849
972.3557
980.7680
1002.6348
1019.6902
1029.1458
1036.2556
1050.4219
1075.9556
1090.3368
1094.9697
1110.9181
1118.4114
1123.6099
1128.7663
1146.9652
1157.6921
1165.2340
1176.9632
1196.7855
1200.0808
1230.7014
1233.9764
1250.5100
1260.8753
1270.2525
1274.9012
1280.3914
1298.2914
1306.6046
1310.3553
1315.2679
1331.5070
1341.0068
1348.6933
1357.7886
1366.9264
1371.8547
1382.4900
1383.3634
1391.1542
1399.6647
1401.5444
1446.0482
1456.4534
1457.7810
1459.0881
1463.8695
1467.9632
1470.8994
1473.7602
1475.7175
1477.0109
1479.1223
1480.5061
1568.3808
1571.8862
1624.0998
2818.3875
2827.9909
2870.7060
2943.1950
2965.5237
2973.2300
2976.6183
2977.3611
2983.4711
2988.3024
2999.4964
3023.5228
3029.2093
3034.6139
3039.8872
3045.2388
3053.1829
3061.4825
3065.2867
3070.5089
3088.4103
3090.0574
3124.8917
3140.0408
3165.0279
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0206
1.3954
-0.7258
1.5730
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-110.7293
-131.5636
-123.8911
-3.4999
4.3651
5.0069
Report data
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