GENERAL INFO
Title:
000059491
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/37670
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 25 N 1 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:
-980.017075113
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.2324
-1.1611
1.8478
3.9002
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-121.7966
-127.9736
-133.6578
-1.0189
-5.0096
0.4642
JOB
|
Energies
Energy
Value
Units
SCF Done:
-980.017085954
Eh
Zero-point correction
0.395920
Eh
Thermal correction to Energy
0.416855
Eh
Thermal correction to Enthalpy
0.417800
Eh
Thermal correction to Gibbs Free Energy
0.345360
Eh
Sum of electronic and zero-point Energies
-979.621166
Eh
Sum of electronic and thermal Energies
-979.600231
Eh
Sum of electronic and thermal Enthalpies
-979.599286
Eh
Sum of electronic and thermal Free Energies
-979.671726
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-6.9394
19.2511
34.9953
47.2451
62.1334
71.7005
80.3900
91.1479
124.9411
136.1245
147.2257
176.0628
201.8154
222.0755
245.8355
255.8547
258.5647
292.0079
311.1908
331.1334
352.2704
361.1293
389.1088
405.9510
408.1937
416.1973
432.0179
453.7122
460.5841
495.0217
537.5241
571.7711
589.3930
617.7889
622.1301
695.8549
705.8141
749.1309
766.7534
780.3122
792.5034
804.8204
823.0488
845.6894
853.8955
869.8066
873.3101
882.2135
904.6448
916.4001
920.4048
926.1404
956.9645
975.3718
984.9404
990.4756
992.1002
1000.4687
1015.1726
1025.5761
1028.2800
1048.0079
1056.8929
1069.1196
1079.5487
1082.8925
1093.8500
1102.9646
1121.2003
1126.4303
1129.6697
1143.8486
1165.1835
1169.8460
1170.8138
1172.2703
1187.7986
1204.2336
1208.3842
1217.0465
1246.6840
1248.0773
1264.1324
1281.4461
1290.2702
1297.0653
1319.3035
1331.5604
1337.4178
1342.8748
1348.7364
1359.9251
1371.2869
1377.3211
1382.9231
1425.2186
1431.7575
1439.9359
1456.2327
1456.7655
1459.1805
1461.8427
1463.3804
1470.9540
1480.5494
1482.9492
1483.4661
1591.1584
1600.0636
1614.2306
2822.3238
2838.0391
2865.5743
2988.6441
2996.6747
3005.7978
3022.5665
3032.4809
3043.1750
3051.1997
3057.9936
3068.1979
3069.6287
3080.9719
3098.3993
3105.0677
3112.9035
3123.8195
3127.0748
3136.4336
3151.8198
3164.2801
3201.0672
3218.1657
3437.1589
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.2393
-0.6006
-2.0882
3.9005
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-123.8452
-127.2972
-133.1263
1.6335
-5.1789
-0.8846
Report data
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