GENERAL INFO

Title: 000083382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55427
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: -571.977751162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0005 -0.0003 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3062 -65.4958 -87.2820 -5.3192 -0.0091 -0.0057

JOB |

Energies

Energy Value Units
SCF Done: -571.977750825 Eh
Zero-point correction 0.187466 Eh
Thermal correction to Energy 0.198692 Eh
Thermal correction to Enthalpy 0.199636 Eh
Thermal correction to Gibbs Free Energy 0.148389 Eh
Sum of electronic and zero-point Energies -571.790285 Eh
Sum of electronic and thermal Energies -571.779059 Eh
Sum of electronic and thermal Enthalpies -571.778115 Eh
Sum of electronic and thermal Free Energies -571.829361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0005 0.0003 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3464 -65.4557 -87.2819 5.1239 0.0287 0.0105

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