GENERAL INFO
Title:
000058893
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38066
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 22 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:
-882.637035627
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0887
4.5399
0.1130
4.5421
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-118.8179
-119.4832
-121.8588
-2.6716
2.1608
-2.9546
JOB
|
Energies
Energy
Value
Units
SCF Done:
-882.637012764
Eh
Zero-point correction
0.357921
Eh
Thermal correction to Energy
0.378632
Eh
Thermal correction to Enthalpy
0.379576
Eh
Thermal correction to Gibbs Free Energy
0.304740
Eh
Sum of electronic and zero-point Energies
-882.279092
Eh
Sum of electronic and thermal Energies
-882.258381
Eh
Sum of electronic and thermal Enthalpies
-882.257436
Eh
Sum of electronic and thermal Free Energies
-882.332273
Eh
IR spectrum
Selected frequency:
.... select ....
Base
8.9225
16.3177
28.2978
51.4993
56.6732
66.5585
79.4928
89.5789
92.8679
115.8702
179.2424
194.1856
215.9445
230.6036
249.8525
270.6635
282.3948
304.3174
315.2185
359.1644
383.6749
404.9312
410.3460
420.2836
433.4345
478.0727
499.9610
519.2192
567.2496
610.8064
613.0315
619.2451
662.2115
692.2172
703.1270
728.0831
761.1075
764.6703
778.3911
797.6484
801.7970
836.7792
854.3615
869.1589
905.3923
910.3692
931.2061
952.0431
970.1493
980.3032
981.0414
985.3968
989.4631
989.7501
998.3792
1004.4804
1024.0597
1030.9968
1072.1449
1075.0552
1080.0253
1086.9245
1094.1417
1107.4497
1145.0189
1171.0104
1172.5514
1173.5963
1179.2891
1196.8342
1214.4946
1238.9303
1262.6000
1266.9730
1287.6326
1294.8930
1308.3646
1331.1806
1362.8680
1367.8430
1373.1585
1378.4555
1381.7236
1386.4305
1388.0795
1435.1724
1439.1306
1443.3065
1460.9622
1464.4619
1470.1402
1477.9049
1479.2450
1481.3521
1483.7896
1491.3081
1585.7414
1591.3432
1597.1825
1604.7427
1616.8511
2823.9567
2839.4175
2852.9353
2980.4717
2982.0369
3037.8293
3053.7963
3060.6085
3070.8462
3081.1445
3093.2065
3099.6211
3126.6846
3130.5759
3137.2332
3137.5242
3148.8589
3155.9147
3157.2859
3167.8806
3170.3974
3210.2043
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5385
4.5012
-0.2817
4.5420
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-119.1119
-119.2061
-121.6553
-1.9492
1.7562
-2.9099
Report data
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