GENERAL INFO

Title: 000008412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 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: -801.562576143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0016 0.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0859 -100.6256 -122.8253 -4.7032 0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -801.562579475 Eh
Zero-point correction 0.246601 Eh
Thermal correction to Energy 0.260692 Eh
Thermal correction to Enthalpy 0.261636 Eh
Thermal correction to Gibbs Free Energy 0.204940 Eh
Sum of electronic and zero-point Energies -801.315979 Eh
Sum of electronic and thermal Energies -801.301887 Eh
Sum of electronic and thermal Enthalpies -801.300943 Eh
Sum of electronic and thermal Free Energies -801.357639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0016 0.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1056 -100.6058 -122.8254 4.7377 0.0001 -0.0002

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