GENERAL INFO

Title: 000257702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2
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: -726.648016243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3845 -4.1763 -0.0476 4.8093

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4083 -91.2971 -110.3320 10.1126 -0.1053 1.1943

JOB |

Energies

Energy Value Units
SCF Done: -726.648023297 Eh
Zero-point correction 0.257649 Eh
Thermal correction to Energy 0.271742 Eh
Thermal correction to Enthalpy 0.272686 Eh
Thermal correction to Gibbs Free Energy 0.216937 Eh
Sum of electronic and zero-point Energies -726.390375 Eh
Sum of electronic and thermal Energies -726.376281 Eh
Sum of electronic and thermal Enthalpies -726.375337 Eh
Sum of electronic and thermal Free Energies -726.431087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3279 4.2080 0.0555 4.8093

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8203 -92.0252 -110.3331 -10.2005 0.0896 1.1155

Report data Creative Commons License
This HTML file Creative Commons License