GENERAL INFO

Title: 000173779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -725.420546845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0049 -0.3761 -0.0211 3.0285

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1081 -90.5188 -111.3641 -4.6167 -0.1087 0.6511

JOB |

Energies

Energy Value Units
SCF Done: -725.420549003 Eh
Zero-point correction 0.235330 Eh
Thermal correction to Energy 0.248417 Eh
Thermal correction to Enthalpy 0.249361 Eh
Thermal correction to Gibbs Free Energy 0.194511 Eh
Sum of electronic and zero-point Energies -725.185219 Eh
Sum of electronic and thermal Energies -725.172132 Eh
Sum of electronic and thermal Enthalpies -725.171188 Eh
Sum of electronic and thermal Free Energies -725.226038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0035 0.3881 -0.0022 3.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0503 -90.5304 -111.3844 -4.5856 -0.0028 0.0073

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