GENERAL INFO

Title: 000169315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 2
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: -459.007444791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8616 -0.4453 -0.2903 1.0124

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8033 -55.8204 -68.1922 -0.4602 -1.1334 1.0877

JOB |

Energies

Energy Value Units
SCF Done: -459.007447591 Eh
Zero-point correction 0.193374 Eh
Thermal correction to Energy 0.203203 Eh
Thermal correction to Enthalpy 0.204147 Eh
Thermal correction to Gibbs Free Energy 0.158848 Eh
Sum of electronic and zero-point Energies -458.814074 Eh
Sum of electronic and thermal Energies -458.804244 Eh
Sum of electronic and thermal Enthalpies -458.803300 Eh
Sum of electronic and thermal Free Energies -458.848600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8617 0.4490 0.2846 1.0124

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9846 -55.7935 -68.2418 0.5215 1.1725 0.8759

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