GENERAL INFO

Title: 000140459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -494.616555100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0977 0.0004 -0.3033 7.1042

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7972 -75.3836 -66.4160 -0.0003 0.3113 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -494.616554505 Eh
Zero-point correction 0.152429 Eh
Thermal correction to Energy 0.162153 Eh
Thermal correction to Enthalpy 0.163098 Eh
Thermal correction to Gibbs Free Energy 0.117283 Eh
Sum of electronic and zero-point Energies -494.464126 Eh
Sum of electronic and thermal Energies -494.454401 Eh
Sum of electronic and thermal Enthalpies -494.453457 Eh
Sum of electronic and thermal Free Energies -494.499271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0971 -0.0003 0.3167 7.1042

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5172 -75.3836 -66.4415 0.0002 -0.6508 -0.0002

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