GENERAL INFO

Title: 000154306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 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: -840.828190065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0169 -1.3866 0.0091 1.3868

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6337 -102.0076 -125.3441 -0.0947 1.8579 0.7949

JOB |

Energies

Energy Value Units
SCF Done: -840.828192912 Eh
Zero-point correction 0.276514 Eh
Thermal correction to Energy 0.291129 Eh
Thermal correction to Enthalpy 0.292073 Eh
Thermal correction to Gibbs Free Energy 0.235350 Eh
Sum of electronic and zero-point Energies -840.551679 Eh
Sum of electronic and thermal Energies -840.537064 Eh
Sum of electronic and thermal Enthalpies -840.536120 Eh
Sum of electronic and thermal Free Energies -840.592843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0315 -1.3863 -0.0080 1.3867

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6404 -101.8756 -125.3321 0.2674 1.8711 -0.8274

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