GENERAL INFO

Title: 000009148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -592.868756327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.7807 -0.0002 1.7807

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6512 -67.6938 -93.7902 0.0003 0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -592.868756327 Eh
Zero-point correction 0.186770 Eh
Thermal correction to Energy 0.196335 Eh
Thermal correction to Enthalpy 0.197279 Eh
Thermal correction to Gibbs Free Energy 0.152154 Eh
Sum of electronic and zero-point Energies -592.681986 Eh
Sum of electronic and thermal Energies -592.672422 Eh
Sum of electronic and thermal Enthalpies -592.671477 Eh
Sum of electronic and thermal Free Energies -592.716602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.7807 0.0002 1.7807

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6512 -67.7982 -93.7902 0.0000 -0.0002 -0.0001

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