GENERAL INFO

Title: 000276315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191894
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: -800.838049651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8159 -0.8058 -0.0009 2.9290

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7130 -102.1136 -106.7868 -7.3461 -0.0027 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -800.838049641 Eh
Zero-point correction 0.253273 Eh
Thermal correction to Energy 0.268868 Eh
Thermal correction to Enthalpy 0.269812 Eh
Thermal correction to Gibbs Free Energy 0.208882 Eh
Sum of electronic and zero-point Energies -800.584777 Eh
Sum of electronic and thermal Energies -800.569182 Eh
Sum of electronic and thermal Enthalpies -800.568238 Eh
Sum of electronic and thermal Free Energies -800.629167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8159 0.8057 0.0009 2.9289

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9297 -102.0972 -106.7868 7.2007 0.0020 -0.0009

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