GENERAL INFO

Title: 000277755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O2
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: -800.830480676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9580 -0.0309 -0.0014 1.9583

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1103 -103.9597 -106.7378 -14.0239 0.0014 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -800.830491434 Eh
Zero-point correction 0.252968 Eh
Thermal correction to Energy 0.268562 Eh
Thermal correction to Enthalpy 0.269507 Eh
Thermal correction to Gibbs Free Energy 0.208558 Eh
Sum of electronic and zero-point Energies -800.577523 Eh
Sum of electronic and thermal Energies -800.561929 Eh
Sum of electronic and thermal Enthalpies -800.560985 Eh
Sum of electronic and thermal Free Energies -800.621933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9573 -0.0642 0.0014 1.9583

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7368 -104.4335 -106.7383 13.7526 0.0017 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License