GENERAL INFO

Title: 000263292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13N
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: -747.491715185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8814 1.0938 -0.0016 3.0820

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5722 -93.3887 -118.6406 6.0863 2.3306 -0.8476

JOB |

Energies

Energy Value Units
SCF Done: -747.491727147 Eh
Zero-point correction 0.253907 Eh
Thermal correction to Energy 0.267757 Eh
Thermal correction to Enthalpy 0.268701 Eh
Thermal correction to Gibbs Free Energy 0.214094 Eh
Sum of electronic and zero-point Energies -747.237820 Eh
Sum of electronic and thermal Energies -747.223971 Eh
Sum of electronic and thermal Enthalpies -747.223026 Eh
Sum of electronic and thermal Free Energies -747.277634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9081 -1.0188 -0.0438 3.0817

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5747 -93.7370 -118.7200 5.4930 -1.6362 0.8279

Report data Creative Commons License
This HTML file Creative Commons License