GENERAL INFO

Title: 000017302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11810
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: -592.837878802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5758 -0.0226 0.0000 5.5758

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9124 -71.8071 -90.8179 3.4290 -0.0006 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -592.837876962 Eh
Zero-point correction 0.183302 Eh
Thermal correction to Energy 0.194245 Eh
Thermal correction to Enthalpy 0.195189 Eh
Thermal correction to Gibbs Free Energy 0.146389 Eh
Sum of electronic and zero-point Energies -592.654575 Eh
Sum of electronic and thermal Energies -592.643632 Eh
Sum of electronic and thermal Enthalpies -592.642688 Eh
Sum of electronic and thermal Free Energies -592.691488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5758 -0.0033 0.0000 5.5758

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4710 -71.8314 -90.8179 -3.5255 -0.0004 -0.0001

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