GENERAL INFO

Title: 000022091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13879
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: -457.785110596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2497 2.0234 -0.0020 2.0387

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4436 -54.7843 -72.2341 2.1180 -0.0037 -0.0123

JOB |

Energies

Energy Value Units
SCF Done: -457.785115071 Eh
Zero-point correction 0.168116 Eh
Thermal correction to Energy 0.178185 Eh
Thermal correction to Enthalpy 0.179129 Eh
Thermal correction to Gibbs Free Energy 0.132171 Eh
Sum of electronic and zero-point Energies -457.616999 Eh
Sum of electronic and thermal Energies -457.606931 Eh
Sum of electronic and thermal Enthalpies -457.605986 Eh
Sum of electronic and thermal Free Energies -457.652944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2644 -2.0215 0.0008 2.0387

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4558 -54.9484 -72.2342 -1.9704 0.0015 -0.0021

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