GENERAL INFO

Title: 000022733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -799.619673723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2326 3.8917 -0.3278 4.0954

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0716 -106.3753 -88.3553 -4.5776 -8.6353 0.0125

JOB |

Energies

Energy Value Units
SCF Done: -799.619667972 Eh
Zero-point correction 0.230232 Eh
Thermal correction to Energy 0.244885 Eh
Thermal correction to Enthalpy 0.245829 Eh
Thermal correction to Gibbs Free Energy 0.187562 Eh
Sum of electronic and zero-point Energies -799.389436 Eh
Sum of electronic and thermal Energies -799.374783 Eh
Sum of electronic and thermal Enthalpies -799.373839 Eh
Sum of electronic and thermal Free Energies -799.432106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0838 -3.5235 -0.1008 4.0948

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4793 -106.6691 -93.4107 -0.3080 9.7344 5.4890

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