GENERAL INFO
Title:
000109082
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85571
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 16 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:
-1029.38520102
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.2334
-1.7195
-0.1835
4.5729
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-108.2474
-136.9544
-125.9927
-9.8512
-13.2663
4.8680
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1029.38516605
Eh
Zero-point correction
0.299942
Eh
Thermal correction to Energy
0.320719
Eh
Thermal correction to Enthalpy
0.321664
Eh
Thermal correction to Gibbs Free Energy
0.248498
Eh
Sum of electronic and zero-point Energies
-1029.085224
Eh
Sum of electronic and thermal Energies
-1029.064447
Eh
Sum of electronic and thermal Enthalpies
-1029.063502
Eh
Sum of electronic and thermal Free Energies
-1029.136668
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.2064
21.4249
47.8409
56.0168
65.5907
81.9887
97.5046
117.6450
119.6638
127.4663
145.9111
181.4815
194.2603
225.2666
229.6738
257.8699
286.3693
315.4030
326.3579
335.2362
374.3433
382.6447
405.2505
431.2256
440.2170
487.0024
509.7828
538.9929
557.2034
584.1442
589.6053
600.5210
612.8566
638.2187
643.7565
676.0127
693.9290
719.8611
731.5189
756.0433
767.8181
779.5763
795.6329
806.0513
825.7302
855.0291
885.6377
914.5443
936.1227
943.8428
952.5831
977.4725
990.4542
997.9968
1014.8443
1026.3004
1040.9119
1044.7856
1067.5653
1084.7608
1092.6030
1135.0777
1141.9457
1164.8305
1170.7454
1183.9003
1219.0676
1238.3559
1268.3174
1290.6793
1308.5071
1329.6203
1336.2583
1346.1019
1365.4292
1390.8910
1394.2468
1411.3600
1412.2072
1414.9392
1424.4377
1448.9953
1461.3465
1467.9344
1472.8161
1480.8761
1489.5725
1495.4427
1522.2001
1533.0353
1537.2777
1571.9631
1583.6931
1622.1537
1624.9743
2971.2211
2991.3536
3016.4981
3043.5858
3070.8649
3091.0143
3101.2142
3119.4694
3129.1619
3135.2669
3141.4238
3154.1686
3157.5924
3172.7550
3173.7713
3508.0735
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.1049
1.6858
-1.1023
4.5725
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-106.1404
-138.9301
-126.9299
-4.1935
14.3134
0.3423
Report data
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