GENERAL INFO

Title: 000276255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O
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: -725.677530652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5548 -1.0614 0.1174 1.2034

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4255 -80.4092 -107.2256 -0.0231 1.4973 -3.5489

JOB |

Energies

Energy Value Units
SCF Done: -725.677542775 Eh
Zero-point correction 0.248806 Eh
Thermal correction to Energy 0.263931 Eh
Thermal correction to Enthalpy 0.264875 Eh
Thermal correction to Gibbs Free Energy 0.207782 Eh
Sum of electronic and zero-point Energies -725.428737 Eh
Sum of electronic and thermal Energies -725.413612 Eh
Sum of electronic and thermal Enthalpies -725.412668 Eh
Sum of electronic and thermal Free Energies -725.469761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5674 -1.0615 0.0005 1.2036

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2751 -79.8032 -107.7388 -0.2561 0.1395 0.0314

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