GENERAL INFO

Title: 000096450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 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: -493.487565273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9286 0.0592 0.0005 4.9289

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4532 -72.4560 -71.7183 6.1498 0.0012 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -493.487557031 Eh
Zero-point correction 0.131398 Eh
Thermal correction to Energy 0.140111 Eh
Thermal correction to Enthalpy 0.141055 Eh
Thermal correction to Gibbs Free Energy 0.097365 Eh
Sum of electronic and zero-point Energies -493.356159 Eh
Sum of electronic and thermal Energies -493.347446 Eh
Sum of electronic and thermal Enthalpies -493.346502 Eh
Sum of electronic and thermal Free Energies -493.390192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9243 0.2131 0.0005 4.9289

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4779 -72.8382 -71.7178 6.0389 0.0013 -0.0011

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