GENERAL INFO
Title:
000053840
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35124
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 22 N 2 O 3
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:
-1032.93866272
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4039
-0.8375
-0.2706
0.9684
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-121.9673
-129.8936
-140.9616
13.4340
11.6220
2.1214
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1032.93854534
Eh
Zero-point correction
0.368132
Eh
Thermal correction to Energy
0.389528
Eh
Thermal correction to Enthalpy
0.390472
Eh
Thermal correction to Gibbs Free Energy
0.315404
Eh
Sum of electronic and zero-point Energies
-1032.570414
Eh
Sum of electronic and thermal Energies
-1032.549017
Eh
Sum of electronic and thermal Enthalpies
-1032.548073
Eh
Sum of electronic and thermal Free Energies
-1032.623141
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-10.2711
7.6422
30.9547
44.1993
50.4995
57.1180
66.5675
86.4825
108.9575
134.8254
163.3541
174.9412
192.1522
207.7268
239.6925
243.4626
251.5381
270.5517
294.2272
315.4792
340.3767
341.4310
397.5610
405.3524
408.1051
414.9746
436.9753
474.4045
491.4666
508.2075
515.2092
557.4881
603.6761
616.0800
616.7433
626.0101
642.3715
689.1827
696.3790
700.1108
712.4340
740.5000
766.8396
799.4735
824.2368
841.2265
848.6671
869.0632
882.2856
915.3773
915.4914
939.5227
973.2937
977.6665
985.0039
986.4721
995.6472
997.3533
997.7904
1001.9074
1021.5688
1027.4902
1030.1616
1033.4218
1047.9957
1076.9315
1083.1665
1090.9852
1108.9943
1131.9783
1150.3354
1169.6676
1173.8835
1177.0882
1190.8710
1191.5512
1205.9049
1219.4731
1235.7914
1257.0401
1257.3666
1269.7314
1308.0175
1320.0531
1326.7129
1344.7639
1376.5689
1381.5182
1387.3926
1393.3449
1423.8001
1433.6297
1434.4252
1450.1231
1465.3122
1471.4140
1474.7560
1476.5187
1486.3808
1486.9014
1491.5708
1517.7080
1587.6632
1603.0308
1611.6686
1617.2426
1678.2666
2861.7054
2869.1677
2881.9722
3020.7359
3034.1404
3035.1357
3038.8416
3088.1494
3092.4218
3100.3248
3114.9697
3117.9511
3126.7576
3134.6763
3139.2863
3147.0581
3151.4336
3162.9511
3167.1481
3191.1692
3478.2219
3543.9284
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.3725
-0.8837
-0.1297
0.9677
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-121.3324
-130.8688
-140.7111
14.6061
10.0858
0.4977
Report data
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