GENERAL INFO

Title: 000026843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18872
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: -456.613062680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9810 -5.0709 0.0002 5.4441

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8452 -66.3824 -66.9375 -8.7548 0.0002 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -456.613025881 Eh
Zero-point correction 0.147509 Eh
Thermal correction to Energy 0.155976 Eh
Thermal correction to Enthalpy 0.156920 Eh
Thermal correction to Gibbs Free Energy 0.114260 Eh
Sum of electronic and zero-point Energies -456.465517 Eh
Sum of electronic and thermal Energies -456.457050 Eh
Sum of electronic and thermal Enthalpies -456.456106 Eh
Sum of electronic and thermal Free Energies -456.498766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3957 5.2620 0.0002 5.4440

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9329 -68.9465 -66.9366 -7.2896 -0.0001 -0.0001

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