GENERAL INFO

Title: 000070766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46805
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: -456.655943884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8416 2.5775 -0.0016 4.6262

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9320 -48.5593 -69.8375 -0.8847 0.0029 -0.0058

JOB |

Energies

Energy Value Units
SCF Done: -456.655957629 Eh
Zero-point correction 0.149544 Eh
Thermal correction to Energy 0.157997 Eh
Thermal correction to Enthalpy 0.158941 Eh
Thermal correction to Gibbs Free Energy 0.116543 Eh
Sum of electronic and zero-point Energies -456.506413 Eh
Sum of electronic and thermal Energies -456.497961 Eh
Sum of electronic and thermal Enthalpies -456.497016 Eh
Sum of electronic and thermal Free Energies -456.539415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9706 2.3736 0.0016 4.6260

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1755 -48.9483 -69.8373 1.4073 0.0029 0.0054

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