GENERAL INFO

Title: 000295248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185599
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: -800.823572596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2582 -5.1063 0.3985 5.5976

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6322 -90.5856 -112.8954 -5.3461 1.6092 -2.0151

JOB |

Energies

Energy Value Units
SCF Done: -800.823530501 Eh
Zero-point correction 0.253025 Eh
Thermal correction to Energy 0.269113 Eh
Thermal correction to Enthalpy 0.270057 Eh
Thermal correction to Gibbs Free Energy 0.207345 Eh
Sum of electronic and zero-point Energies -800.570505 Eh
Sum of electronic and thermal Energies -800.554418 Eh
Sum of electronic and thermal Enthalpies -800.553474 Eh
Sum of electronic and thermal Free Energies -800.616186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4906 5.0131 0.0027 5.5977

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9733 -91.2686 -113.1145 -5.2415 -0.0395 0.0131

Report data Creative Commons License
This HTML file Creative Commons License