GENERAL INFO

Title: 000081595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52864
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: -456.629883407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8230 1.3345 -0.0004 4.0492

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4113 -54.3879 -69.8725 6.6682 0.0008 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -456.629881745 Eh
Zero-point correction 0.148670 Eh
Thermal correction to Energy 0.156075 Eh
Thermal correction to Enthalpy 0.157019 Eh
Thermal correction to Gibbs Free Energy 0.116271 Eh
Sum of electronic and zero-point Energies -456.481212 Eh
Sum of electronic and thermal Energies -456.473807 Eh
Sum of electronic and thermal Enthalpies -456.472863 Eh
Sum of electronic and thermal Free Energies -456.513611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8095 1.3726 -0.0004 4.0492

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3107 -54.5388 -69.8725 -6.8454 0.0007 0.0011

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