GENERAL INFO

Title: 000137873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -457.844566475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7342 -2.9125 -0.0012 3.3897

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6741 -61.2380 -68.7448 -4.2599 -0.0039 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -457.844564723 Eh
Zero-point correction 0.169530 Eh
Thermal correction to Energy 0.179216 Eh
Thermal correction to Enthalpy 0.180160 Eh
Thermal correction to Gibbs Free Energy 0.134670 Eh
Sum of electronic and zero-point Energies -457.675035 Eh
Sum of electronic and thermal Energies -457.665349 Eh
Sum of electronic and thermal Enthalpies -457.664405 Eh
Sum of electronic and thermal Free Energies -457.709895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6871 2.9401 0.0012 3.3897

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5652 -61.3800 -68.7448 4.1772 0.0042 -0.0008

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