GENERAL INFO

Title: 000069375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 N 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 298.150 K
Pressure 1.00000 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: -494.655409089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -2.0053 3.1592 3.7419

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9304 -68.5189 -61.9966 -0.0701 -0.0471 -4.4934

JOB |

Energies

Energy Value Units
SCF Done: -494.655430953 Eh
Zero-point correction 0.150490 Eh
Thermal correction to Energy 0.161590 Eh
Thermal correction to Enthalpy 0.162534 Eh
Thermal correction to Gibbs Free Energy 0.110166 Eh
Sum of electronic and zero-point Energies -494.504941 Eh
Sum of electronic and thermal Energies -494.493841 Eh
Sum of electronic and thermal Enthalpies -494.492897 Eh
Sum of electronic and thermal Free Energies -494.545265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.7401 0.1134 3.7419

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9298 -58.7802 -70.7269 -0.0011 -0.0781 0.0489

JOB |

Energies

Energy Value Units
SCF Done: -494.655430953 Eh
Zero-point correction 0.150490 Eh
Thermal correction to Energy 0.161590 Eh
Thermal correction to Enthalpy 0.162534 Eh
Thermal correction to Gibbs Free Energy 0.110166 Eh
Sum of electronic and zero-point Energies -494.504941 Eh
Sum of electronic and thermal Energies -494.493841 Eh
Sum of electronic and thermal Enthalpies -494.492897 Eh
Sum of electronic and thermal Free Energies -494.545265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.7401 0.1134 3.7419

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9298 -58.7802 -70.7269 -0.0011 -0.0781 0.0489

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