GENERAL INFO

Title: 000079530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 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: -532.691124444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7794 -3.8474 0.0003 6.1355

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9185 -83.4054 -67.9720 -3.2645 -0.0017 0.0289

JOB |

Energies

Energy Value Units
SCF Done: -532.691137204 Eh
Zero-point correction 0.154877 Eh
Thermal correction to Energy 0.166097 Eh
Thermal correction to Enthalpy 0.167041 Eh
Thermal correction to Gibbs Free Energy 0.117310 Eh
Sum of electronic and zero-point Energies -532.536260 Eh
Sum of electronic and thermal Energies -532.525040 Eh
Sum of electronic and thermal Enthalpies -532.524096 Eh
Sum of electronic and thermal Free Energies -532.573827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6468 -4.0064 0.0083 6.1355

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1574 -84.1736 -67.9722 -3.8576 0.0108 0.0583

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