GENERAL INFO

Title: 000020415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 2 O 2
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: -800.845192207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2006 -0.4780 -0.0980 1.2959

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7944 -95.7450 -109.3725 1.3724 0.8896 3.7594

JOB |

Energies

Energy Value Units
SCF Done: -800.845185212 Eh
Zero-point correction 0.251440 Eh
Thermal correction to Energy 0.267658 Eh
Thermal correction to Enthalpy 0.268602 Eh
Thermal correction to Gibbs Free Energy 0.207313 Eh
Sum of electronic and zero-point Energies -800.593746 Eh
Sum of electronic and thermal Energies -800.577527 Eh
Sum of electronic and thermal Enthalpies -800.576583 Eh
Sum of electronic and thermal Free Energies -800.637872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1624 0.5716 -0.0017 1.2954

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5988 -94.9010 -110.3512 0.7095 0.0027 0.0108

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