GENERAL INFO

Title: 000006854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 1
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: -516.755467514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.7307 -0.0001 1.7307

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7002 -59.8138 -82.7657 -0.0002 -0.0002 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -516.755467514 Eh
Zero-point correction 0.174048 Eh
Thermal correction to Energy 0.182973 Eh
Thermal correction to Enthalpy 0.183917 Eh
Thermal correction to Gibbs Free Energy 0.140129 Eh
Sum of electronic and zero-point Energies -516.581419 Eh
Sum of electronic and thermal Energies -516.572494 Eh
Sum of electronic and thermal Enthalpies -516.571550 Eh
Sum of electronic and thermal Free Energies -516.615338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.7307 0.0001 1.7307

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7002 -59.8484 -82.7657 0.0002 -0.0002 0.0005

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