GENERAL INFO

Title: 000273962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O
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: -724.373392261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4325 1.2361 0.0136 1.3097

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0620 -89.1117 -106.3669 3.3032 -0.1200 0.1914

JOB |

Energies

Energy Value Units
SCF Done: -724.373394424 Eh
Zero-point correction 0.222403 Eh
Thermal correction to Energy 0.237186 Eh
Thermal correction to Enthalpy 0.238130 Eh
Thermal correction to Gibbs Free Energy 0.178082 Eh
Sum of electronic and zero-point Energies -724.150991 Eh
Sum of electronic and thermal Energies -724.136208 Eh
Sum of electronic and thermal Enthalpies -724.135264 Eh
Sum of electronic and thermal Free Energies -724.195312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4362 1.2349 0.0044 1.3097

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0435 -89.0802 -106.3698 -3.3331 -0.0041 0.0078

Report data Creative Commons License
This HTML file Creative Commons License