GENERAL INFO

Title: 000285010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N2O
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: -877.903081524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3565 -6.3440 -1.5446 6.5390

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9492 -126.1139 -119.4452 -2.5478 3.8455 -7.7125

JOB |

Energies

Energy Value Units
SCF Done: -877.903110310 Eh
Zero-point correction 0.273137 Eh
Thermal correction to Energy 0.289208 Eh
Thermal correction to Enthalpy 0.290152 Eh
Thermal correction to Gibbs Free Energy 0.227415 Eh
Sum of electronic and zero-point Energies -877.629973 Eh
Sum of electronic and thermal Energies -877.613902 Eh
Sum of electronic and thermal Enthalpies -877.612958 Eh
Sum of electronic and thermal Free Energies -877.675695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0475 -6.2415 -1.9477 6.5385

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6686 -130.5923 -114.9591 -1.2599 3.9745 0.2225

Report data Creative Commons License
This HTML file Creative Commons License