GENERAL INFO

Title: 000074575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42046
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: -456.627372054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7257 -1.3513 -1.4629 6.0622

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1883 -59.3859 -60.8914 -4.5638 -3.5288 7.1421

JOB |

Energies

Energy Value Units
SCF Done: -456.627368465 Eh
Zero-point correction 0.147265 Eh
Thermal correction to Energy 0.156945 Eh
Thermal correction to Enthalpy 0.157889 Eh
Thermal correction to Gibbs Free Energy 0.111962 Eh
Sum of electronic and zero-point Energies -456.480103 Eh
Sum of electronic and thermal Energies -456.470423 Eh
Sum of electronic and thermal Enthalpies -456.469479 Eh
Sum of electronic and thermal Free Energies -456.515407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7419 1.7418 0.8649 6.0623

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6705 -52.8885 -67.2826 4.8636 1.9843 1.6329

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