GENERAL INFO

Title: 000022777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16484
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: -800.703024390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.6303 -0.0002 0.6303

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4531 -96.6468 -113.9295 0.0000 4.1524 0.0043

JOB |

Energies

Energy Value Units
SCF Done: -800.703022845 Eh
Zero-point correction 0.248019 Eh
Thermal correction to Energy 0.263235 Eh
Thermal correction to Enthalpy 0.264179 Eh
Thermal correction to Gibbs Free Energy 0.204809 Eh
Sum of electronic and zero-point Energies -800.455004 Eh
Sum of electronic and thermal Energies -800.439788 Eh
Sum of electronic and thermal Enthalpies -800.438843 Eh
Sum of electronic and thermal Free Energies -800.498214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.6303 -0.0002 0.6303

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3818 -96.5928 -114.0006 -0.0038 3.5766 0.0037

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