GENERAL INFO

Title: 000266291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165978
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: -724.426943411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7200 -1.5770 0.0004 5.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3182 -79.1477 -105.9347 5.4479 0.0040 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -724.426943049 Eh
Zero-point correction 0.224350 Eh
Thermal correction to Energy 0.238733 Eh
Thermal correction to Enthalpy 0.239677 Eh
Thermal correction to Gibbs Free Energy 0.181252 Eh
Sum of electronic and zero-point Energies -724.202593 Eh
Sum of electronic and thermal Energies -724.188210 Eh
Sum of electronic and thermal Enthalpies -724.187266 Eh
Sum of electronic and thermal Free Energies -724.245691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7277 -1.5488 -0.0004 5.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1103 -79.2182 -105.9348 -5.6814 0.0040 0.0009

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