GENERAL INFO
Title:
000054453
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/34802
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 22 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:
-1034.89094632
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.8676
-0.2232
-1.2662
3.1426
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-136.6657
-139.8785
-143.0954
-4.5586
3.5701
0.2055
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1034.89090745
Eh
Zero-point correction
0.381716
Eh
Thermal correction to Energy
0.405150
Eh
Thermal correction to Enthalpy
0.406094
Eh
Thermal correction to Gibbs Free Energy
0.324285
Eh
Sum of electronic and zero-point Energies
-1034.509192
Eh
Sum of electronic and thermal Energies
-1034.485758
Eh
Sum of electronic and thermal Enthalpies
-1034.484814
Eh
Sum of electronic and thermal Free Energies
-1034.566622
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.9334
19.6473
25.3651
27.4458
35.4745
44.2031
51.6014
59.7619
71.4809
122.2051
124.6802
143.2417
151.8829
164.5112
193.8013
223.5265
256.1601
308.8485
320.6070
324.3340
340.1440
355.4479
399.1154
409.2257
411.5637
417.0362
433.4984
454.1618
487.1183
501.2421
510.2577
512.3744
518.9533
591.3628
599.6835
613.9294
636.7432
643.6171
654.5852
679.6124
694.4616
711.5045
714.2371
743.5116
762.3886
789.4270
804.5248
806.2356
814.7723
817.8789
823.4804
842.1831
855.2592
894.5265
926.8154
931.6111
943.5783
953.4469
955.3370
974.9026
982.2017
985.4602
988.5425
993.1149
1001.1226
1003.9687
1010.4502
1025.5441
1033.9038
1046.3536
1046.4191
1089.9028
1117.3937
1131.5200
1143.3598
1174.5710
1192.4656
1194.2909
1195.3108
1218.6418
1226.6678
1229.0427
1261.4886
1281.7409
1301.8059
1313.0286
1320.8230
1323.4000
1337.3648
1369.1476
1372.0026
1388.6169
1398.1339
1398.8794
1416.7974
1419.9377
1436.0313
1464.1703
1468.4693
1469.7670
1470.8866
1480.6988
1484.1829
1486.8036
1510.5833
1526.9184
1554.6357
1582.3868
1584.5065
1596.1945
1609.0042
1629.9881
1637.6107
2968.8273
2970.8191
3027.0333
3044.0271
3046.6233
3076.6330
3078.7263
3106.6143
3108.8086
3113.5244
3119.4322
3131.4215
3131.8691
3132.4687
3139.9457
3143.1537
3154.5767
3160.6873
3164.0644
3172.3192
3488.1245
3533.4338
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.5782
1.5880
-0.8423
3.1430
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-133.8507
-141.5034
-143.8548
-0.8858
-3.8954
-1.1010
Report data
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