GENERAL INFO

Title: 000137661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70827
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: -840.794180629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0886 4.0049 0.0000 4.5168

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1903 -120.1546 -112.0669 -0.3387 -0.0145 0.0060

JOB |

Energies

Energy Value Units
SCF Done: -840.794186111 Eh
Zero-point correction 0.273625 Eh
Thermal correction to Energy 0.287850 Eh
Thermal correction to Enthalpy 0.288794 Eh
Thermal correction to Gibbs Free Energy 0.231670 Eh
Sum of electronic and zero-point Energies -840.520561 Eh
Sum of electronic and thermal Energies -840.506336 Eh
Sum of electronic and thermal Enthalpies -840.505392 Eh
Sum of electronic and thermal Free Energies -840.562516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0683 4.0154 0.0000 4.5167

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2524 -120.3473 -112.0668 0.3957 -0.0146 -0.0057

Report data Creative Commons License
This HTML file Creative Commons License