GENERAL INFO

Title: 000101636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -839.625243986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5355 -2.7554 -0.0371 3.1546

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4339 -112.3594 -129.4434 4.5445 0.0387 0.1887

JOB |

Energies

Energy Value Units
SCF Done: -839.625261089 Eh
Zero-point correction 0.253841 Eh
Thermal correction to Energy 0.268080 Eh
Thermal correction to Enthalpy 0.269024 Eh
Thermal correction to Gibbs Free Energy 0.212416 Eh
Sum of electronic and zero-point Energies -839.371420 Eh
Sum of electronic and thermal Energies -839.357181 Eh
Sum of electronic and thermal Enthalpies -839.356237 Eh
Sum of electronic and thermal Free Energies -839.412845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5580 -2.7430 -0.0008 3.1545

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3830 -112.5198 -129.4457 -4.3520 -0.0037 0.0028

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