GENERAL INFO
Title:
000118050
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90416
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 20 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:
-843.391210953
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.0140
3.4361
0.3134
3.5963
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-110.8480
-114.0578
-111.5614
2.9981
2.8012
2.3598
JOB
|
Energies
Energy
Value
Units
SCF Done:
-843.391184661
Eh
Zero-point correction
0.333392
Eh
Thermal correction to Energy
0.351655
Eh
Thermal correction to Enthalpy
0.352599
Eh
Thermal correction to Gibbs Free Energy
0.285531
Eh
Sum of electronic and zero-point Energies
-843.057793
Eh
Sum of electronic and thermal Energies
-843.039529
Eh
Sum of electronic and thermal Enthalpies
-843.038585
Eh
Sum of electronic and thermal Free Energies
-843.105654
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.3017
34.0366
48.3132
53.2144
85.9222
107.8863
130.6219
145.9128
176.0313
181.7578
201.6595
215.9027
248.2565
263.5751
291.6765
305.5838
315.8902
405.7053
415.7596
440.0169
464.3250
472.5999
496.1717
504.9662
516.2727
533.5655
573.2076
599.1090
640.0312
643.1618
719.3044
746.3539
765.9345
786.0921
788.5183
808.9506
819.5897
824.6987
854.3146
858.8670
870.5498
877.2571
887.2368
918.8596
933.4922
956.5251
963.1668
987.6403
991.9289
994.3664
1027.7141
1033.5809
1067.3888
1077.6150
1081.3272
1105.1567
1114.9048
1124.3270
1134.4051
1151.0075
1173.7386
1179.1578
1183.0263
1195.5880
1223.3711
1233.7191
1241.2382
1246.4624
1250.9611
1267.0228
1269.5853
1309.4947
1317.9817
1334.6691
1350.5542
1369.0091
1382.7194
1392.1361
1402.3819
1414.4411
1441.2015
1453.4891
1454.7123
1457.4234
1459.3166
1472.3733
1481.5177
1489.4994
1494.0689
1517.6726
1588.0027
1597.5776
1625.9296
1630.4592
2918.5495
2921.8555
2956.5586
2963.8124
2990.3631
2998.3847
3031.6924
3039.0893
3041.5508
3067.0245
3087.5580
3098.8601
3120.0665
3123.4537
3126.3660
3143.0834
3147.7873
3162.0319
3171.3694
3534.5817
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.2743
-3.2254
-0.9524
3.5964
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-111.1792
-114.9574
-110.1560
-1.6051
-3.1152
1.6499
Report data
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