GENERAL INFO

Title: 000118546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108567
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: -457.815406724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3795 0.9139 -0.0745 2.5501

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2385 -65.8559 -65.6458 -13.5907 1.4469 -2.2251

JOB |

Energies

Energy Value Units
SCF Done: -457.815403919 Eh
Zero-point correction 0.168289 Eh
Thermal correction to Energy 0.177976 Eh
Thermal correction to Enthalpy 0.178920 Eh
Thermal correction to Gibbs Free Energy 0.132815 Eh
Sum of electronic and zero-point Energies -457.647115 Eh
Sum of electronic and thermal Energies -457.637428 Eh
Sum of electronic and thermal Enthalpies -457.636484 Eh
Sum of electronic and thermal Free Energies -457.682589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3373 1.0199 0.0326 2.5504

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9710 -66.6484 -66.0090 -14.2004 0.2807 -2.3795

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