GENERAL INFO

Title: /hmim_+ hmim_+_C1_1f
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322448
Program: Gaussian 03 IA64L-G03RevB.05
Author: Pye, Cory
Formula: C10H19N2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -501.816191141 Eh

Energy Value Units
H4CC 1.0920956 Eh
H10CC 1.09550521 Eh
H4CCN 109.45170905 Eh
H6ACC 109.17567723 Eh
H6BCC 109.47195329 Eh
C7CC 111.59754445 Eh
H7ACC 109.47294447 Eh
H7BCC 109.4293966 Eh
C8CC 112.63286404 Eh
H8ACC 109.29694292 Eh
H8BCC 109.27845598 Eh
C9CC 113.20289168 Eh
H9ACC 109.22956501 Eh
H9BCC 109.24650575 Eh
C10CC 112.90296034 Eh
H10ACC 111.2755854 Eh
H10BCC 111.25138185 Eh
H10CCC 111.1134338 Eh
H4CCNC -119.4499131 Eh
H6ACCN 58.42113946 Eh
H6BCCN -58.20719566 Eh
C7CCN 180.18100347 Eh
H7ACCC -58.02132861 Eh
H7BCCC 58.23859341 Eh
C8CCC 180.10363778 Eh
H8ACCC 58.19034936 Eh
H8BCCC -57.73893371 Eh
C9CCC 180.23950159 Eh
H9ACCC 57.90230883 Eh
H9BCCC -57.93659992 Eh
C10CCC 179.96987938 Eh
H10ACCC 60.1819055 Eh
H10BCCC -59.96122188 Eh
H10CCCC 180.11636136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6593 -0.4868 0.3974 10.6778

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.8547 -63.2722 -71.6609 -5.3871 -5.4135 -2.4942

JOB |

Energies

Energy Value Units
Zero-point correction 0.283713 Eh
Thermal correction to Energy 0.297570 Eh
Thermal correction to Enthalpy 0.298514 Eh
Thermal correction to Gibbs Free Energy 0.241183 Eh
Sum of electronic and zero-point Energies -501.532478 Eh
Sum of electronic and thermal Energies -501.518621 Eh
Sum of electronic and thermal Enthalpies -501.517677 Eh
Sum of electronic and thermal Free Energies -501.575008 Eh

Energy Value Units
H4CC 1.0920956 Eh
H10CC 1.09550521 Eh
H4CCN 109.45170905 Eh
H6ACC 109.17567723 Eh
H6BCC 109.47122063 Eh
C7CC 111.59754445 Eh
H7ACC 109.47294447 Eh
H7BCC 109.4293966 Eh
C8CC 112.63286404 Eh
H8ACC 109.29694292 Eh
H8BCC 109.27845598 Eh
C9CC 113.20289168 Eh
H9ACC 109.22956501 Eh
H9BCC 109.24650575 Eh
C10CC 112.90296034 Eh
H10ACC 111.2755854 Eh
H10BCC 111.25138185 Eh
H10CCC 111.1134338 Eh
H4CCNC -119.4499131 Eh
H6ACCN 58.42113946 Eh
H6BCCN -58.20719566 Eh
C7CCN 180.18100347 Eh
H7ACCC -58.02132861 Eh
H7BCCC 58.23859341 Eh
C8CCC 180.10363778 Eh
H8ACCC 58.19034936 Eh
H8BCCC -57.73893371 Eh
C9CCC 180.23950159 Eh
H9ACCC 57.90230883 Eh
H9BCCC -57.93659992 Eh
C10CCC 179.96987938 Eh
H10ACCC 60.1819055 Eh
H10BCCC -59.96122188 Eh
H10CCCC 180.11636136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6593 -0.4868 0.3974 10.6778

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.8547 -63.2722 -71.6609 -5.3871 -5.4135 -2.4942

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