GENERAL INFO

Title: 000279883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175070
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: -725.672577231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7046 1.1404 -1.0046 1.6752

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4031 -101.3033 -104.8866 -8.2146 -3.7673 -1.1492

JOB |

Energies

Energy Value Units
SCF Done: -725.672579976 Eh
Zero-point correction 0.248147 Eh
Thermal correction to Energy 0.263270 Eh
Thermal correction to Enthalpy 0.264214 Eh
Thermal correction to Gibbs Free Energy 0.203665 Eh
Sum of electronic and zero-point Energies -725.424433 Eh
Sum of electronic and thermal Energies -725.409310 Eh
Sum of electronic and thermal Enthalpies -725.408366 Eh
Sum of electronic and thermal Free Energies -725.468915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6885 -1.1269 -1.0307 1.6752

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5469 -101.2548 -104.9295 -8.2185 3.4818 1.2955

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