GENERAL INFO

Title: 000294570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H12N2
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: -839.626279129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5558 0.2181 -0.0060 0.5970

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6175 -111.2422 -126.6183 0.0995 -0.0887 -0.2323

JOB |

Energies

Energy Value Units
SCF Done: -839.626269355 Eh
Zero-point correction 0.252625 Eh
Thermal correction to Energy 0.267323 Eh
Thermal correction to Enthalpy 0.268267 Eh
Thermal correction to Gibbs Free Energy 0.211151 Eh
Sum of electronic and zero-point Energies -839.373645 Eh
Sum of electronic and thermal Energies -839.358947 Eh
Sum of electronic and thermal Enthalpies -839.358002 Eh
Sum of electronic and thermal Free Energies -839.415118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5533 0.2244 0.0014 0.5970

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5308 -111.2392 -126.6218 -0.4035 -0.0003 -0.0029

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