GENERAL INFO

Title: 000135632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 N 2
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: -646.918533693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1526 -0.8960 -0.0001 5.2299

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8660 -82.7542 -96.1752 11.3603 -0.0005 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -646.918533159 Eh
Zero-point correction 0.177086 Eh
Thermal correction to Energy 0.188427 Eh
Thermal correction to Enthalpy 0.189371 Eh
Thermal correction to Gibbs Free Energy 0.139598 Eh
Sum of electronic and zero-point Energies -646.741447 Eh
Sum of electronic and thermal Energies -646.730107 Eh
Sum of electronic and thermal Enthalpies -646.729162 Eh
Sum of electronic and thermal Free Energies -646.778935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1603 -0.8508 -0.0001 5.2299

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1487 -82.9592 -96.1751 11.5103 -0.0005 0.0006

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