GENERAL INFO

Title: 000291662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O2
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: -799.679404372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7271 3.7940 -0.0429 4.1688

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0059 -94.3878 -107.5188 18.8928 -0.3772 -0.1379

JOB |

Energies

Energy Value Units
SCF Done: -799.679405952 Eh
Zero-point correction 0.232160 Eh
Thermal correction to Energy 0.246774 Eh
Thermal correction to Enthalpy 0.247718 Eh
Thermal correction to Gibbs Free Energy 0.190872 Eh
Sum of electronic and zero-point Energies -799.447246 Eh
Sum of electronic and thermal Energies -799.432632 Eh
Sum of electronic and thermal Enthalpies -799.431688 Eh
Sum of electronic and thermal Free Energies -799.488534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7762 -3.7713 0.0333 4.1688

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5485 -94.7275 -107.5221 19.4377 0.0030 0.0711

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