GENERAL INFO

Title: 000064961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 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: -532.778329618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2570 -1.1836 0.0001 3.4654

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6785 -57.4938 -80.8092 2.6528 0.0004 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -532.778328261 Eh
Zero-point correction 0.162333 Eh
Thermal correction to Energy 0.171120 Eh
Thermal correction to Enthalpy 0.172065 Eh
Thermal correction to Gibbs Free Energy 0.128445 Eh
Sum of electronic and zero-point Energies -532.615995 Eh
Sum of electronic and thermal Energies -532.607208 Eh
Sum of electronic and thermal Enthalpies -532.606264 Eh
Sum of electronic and thermal Free Energies -532.649884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2631 -1.1667 -0.0001 3.4654

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7116 -57.5409 -80.8092 -2.7454 0.0004 0.0005

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