GENERAL INFO

Title: 000263547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167637
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: -800.773474024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8072 0.8001 2.0506 2.3445

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9914 -106.1582 -108.5630 8.4100 -8.5921 -3.8488

JOB |

Energies

Energy Value Units
SCF Done: -800.773427889 Eh
Zero-point correction 0.251662 Eh
Thermal correction to Energy 0.268032 Eh
Thermal correction to Enthalpy 0.268976 Eh
Thermal correction to Gibbs Free Energy 0.204862 Eh
Sum of electronic and zero-point Energies -800.521766 Eh
Sum of electronic and thermal Energies -800.505396 Eh
Sum of electronic and thermal Enthalpies -800.504452 Eh
Sum of electronic and thermal Free Energies -800.568566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6285 0.9332 2.0570 2.3446

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4105 -102.0721 -110.7062 13.8200 2.8154 -0.2122

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