GENERAL INFO

Title: 000011375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7268
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: -456.658513354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7020 2.7454 -0.0010 3.8520

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7663 -60.7241 -69.8769 -3.1797 0.0047 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -456.658515417 Eh
Zero-point correction 0.149266 Eh
Thermal correction to Energy 0.157673 Eh
Thermal correction to Enthalpy 0.158617 Eh
Thermal correction to Gibbs Free Energy 0.116353 Eh
Sum of electronic and zero-point Energies -456.509250 Eh
Sum of electronic and thermal Energies -456.500842 Eh
Sum of electronic and thermal Enthalpies -456.499898 Eh
Sum of electronic and thermal Free Energies -456.542163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7493 -2.6980 0.0010 3.8520

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0447 -61.0011 -69.8771 2.5727 -0.0046 -0.0011

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