GENERAL INFO

Title: 000145385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -533.866467514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1326 0.0006 -0.3822 7.1429

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0591 -80.3971 -72.7700 0.0011 -0.8707 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -533.866464558 Eh
Zero-point correction 0.180811 Eh
Thermal correction to Energy 0.191698 Eh
Thermal correction to Enthalpy 0.192642 Eh
Thermal correction to Gibbs Free Energy 0.144408 Eh
Sum of electronic and zero-point Energies -533.685653 Eh
Sum of electronic and thermal Energies -533.674767 Eh
Sum of electronic and thermal Enthalpies -533.673823 Eh
Sum of electronic and thermal Free Energies -533.722056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1338 -0.0002 -0.3592 7.1429

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0654 -80.3971 -72.7275 -0.0003 -0.4980 0.0005

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