GENERAL INFO

Title: 000209253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -572.025915835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1195 -1.8408 0.0004 3.6221

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1205 -82.0952 -86.8706 -0.7400 -0.0020 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -572.025919552 Eh
Zero-point correction 0.189920 Eh
Thermal correction to Energy 0.200062 Eh
Thermal correction to Enthalpy 0.201007 Eh
Thermal correction to Gibbs Free Energy 0.154685 Eh
Sum of electronic and zero-point Energies -571.835999 Eh
Sum of electronic and thermal Energies -571.825857 Eh
Sum of electronic and thermal Enthalpies -571.824913 Eh
Sum of electronic and thermal Free Energies -571.871235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1270 1.8280 0.0004 3.6221

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6554 -82.1277 -86.8708 -1.0178 0.0016 -0.0001

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