GENERAL INFO

Title: 000258742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O
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: -724.505777021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4397 1.4610 0.1248 5.6339

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4079 -85.1735 -105.4254 -4.6691 -0.5341 0.9691

JOB |

Energies

Energy Value Units
SCF Done: -724.505791319 Eh
Zero-point correction 0.227126 Eh
Thermal correction to Energy 0.241029 Eh
Thermal correction to Enthalpy 0.241974 Eh
Thermal correction to Gibbs Free Energy 0.186752 Eh
Sum of electronic and zero-point Energies -724.278666 Eh
Sum of electronic and thermal Energies -724.264762 Eh
Sum of electronic and thermal Enthalpies -724.263818 Eh
Sum of electronic and thermal Free Energies -724.319039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5125 -1.1636 0.0171 5.6340

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1608 -84.4921 -105.4645 4.5705 0.0683 -0.0499

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