GENERAL INFO

Title: 000296990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N2
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: -725.466670382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1654 -3.2076 -0.0596 5.2576

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0265 -87.0343 -111.2437 10.8093 -0.1990 -0.0312

JOB |

Energies

Energy Value Units
SCF Done: -725.466667296 Eh
Zero-point correction 0.235234 Eh
Thermal correction to Energy 0.248587 Eh
Thermal correction to Enthalpy 0.249531 Eh
Thermal correction to Gibbs Free Energy 0.195438 Eh
Sum of electronic and zero-point Energies -725.231433 Eh
Sum of electronic and thermal Energies -725.218080 Eh
Sum of electronic and thermal Enthalpies -725.217136 Eh
Sum of electronic and thermal Free Energies -725.271229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0937 3.2983 0.0594 5.2575

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0945 -87.4261 -111.2433 -11.4468 0.2122 -0.0484

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