GENERAL INFO

Title: 000011379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -456.669066780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0597 1.5741 -0.0381 2.5926

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5912 -57.6514 -69.9004 -0.6022 0.5103 0.0155

JOB |

Energies

Energy Value Units
SCF Done: -456.669080357 Eh
Zero-point correction 0.149551 Eh
Thermal correction to Energy 0.157874 Eh
Thermal correction to Enthalpy 0.158818 Eh
Thermal correction to Gibbs Free Energy 0.116685 Eh
Sum of electronic and zero-point Energies -456.519529 Eh
Sum of electronic and thermal Energies -456.511206 Eh
Sum of electronic and thermal Enthalpies -456.510262 Eh
Sum of electronic and thermal Free Energies -456.552395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0308 1.6116 0.0115 2.5926

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8702 -57.6139 -69.9109 0.7615 0.0487 -0.0110

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