GENERAL INFO

Title: 000122528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 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: -368.068199789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2383 3.4504 1.8364 4.1001

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5995 -64.0170 -57.3129 5.3364 2.4116 -3.5540

JOB |

Energies

Energy Value Units
SCF Done: -368.068161666 Eh
Zero-point correction 0.211900 Eh
Thermal correction to Energy 0.223459 Eh
Thermal correction to Enthalpy 0.224403 Eh
Thermal correction to Gibbs Free Energy 0.174788 Eh
Sum of electronic and zero-point Energies -367.856262 Eh
Sum of electronic and thermal Energies -367.844703 Eh
Sum of electronic and thermal Enthalpies -367.843759 Eh
Sum of electronic and thermal Free Energies -367.893373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9907 -3.3153 2.1991 4.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0290 -64.4438 -58.2914 4.9159 -2.8341 4.6902

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