GENERAL INFO

Title: 000009191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -554.801896603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6429 1.8491 0.0000 1.9577

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9984 -73.0875 -86.8938 -1.1447 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -554.801897419 Eh
Zero-point correction 0.179398 Eh
Thermal correction to Energy 0.188840 Eh
Thermal correction to Enthalpy 0.189784 Eh
Thermal correction to Gibbs Free Energy 0.144595 Eh
Sum of electronic and zero-point Energies -554.622499 Eh
Sum of electronic and thermal Energies -554.613058 Eh
Sum of electronic and thermal Enthalpies -554.612114 Eh
Sum of electronic and thermal Free Energies -554.657303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6466 1.8478 0.0000 1.9577

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9959 -73.0960 -86.8938 -1.1211 -0.0001 0.0000

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