GENERAL INFO

Title: 000156980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95276
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: -571.987364268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0074 -0.3105 -0.0001 0.3106

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5203 -65.9911 -90.2065 1.9547 0.0001 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -571.987362591 Eh
Zero-point correction 0.189293 Eh
Thermal correction to Energy 0.198845 Eh
Thermal correction to Enthalpy 0.199790 Eh
Thermal correction to Gibbs Free Energy 0.154691 Eh
Sum of electronic and zero-point Energies -571.798070 Eh
Sum of electronic and thermal Energies -571.788517 Eh
Sum of electronic and thermal Enthalpies -571.787573 Eh
Sum of electronic and thermal Free Energies -571.832671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0053 -0.3105 -0.0001 0.3106

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4936 -66.0203 -90.2064 2.0204 0.0001 0.0009

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