GENERAL INFO

Title: 000214971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127683
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: -877.880401378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4788 -0.5191 -3.0319 3.4130

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4460 -110.2136 -122.1801 -0.7510 -11.9164 -5.1280

JOB |

Energies

Energy Value Units
SCF Done: -877.880424264 Eh
Zero-point correction 0.273201 Eh
Thermal correction to Energy 0.289075 Eh
Thermal correction to Enthalpy 0.290019 Eh
Thermal correction to Gibbs Free Energy 0.227792 Eh
Sum of electronic and zero-point Energies -877.607223 Eh
Sum of electronic and thermal Energies -877.591349 Eh
Sum of electronic and thermal Enthalpies -877.590405 Eh
Sum of electronic and thermal Free Energies -877.652633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1353 0.9015 -3.0900 3.4132

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8014 -109.1194 -125.9740 5.0377 -10.6461 2.4619

Report data Creative Commons License
This HTML file Creative Commons License