GENERAL INFO

Title: 000292081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -799.519025172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5292 4.7674 2.3854 6.3932

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5914 -104.7760 -102.3921 -17.0576 -10.2409 3.2237

JOB |

Energies

Energy Value Units
SCF Done: -799.519036413 Eh
Zero-point correction 0.227098 Eh
Thermal correction to Energy 0.242890 Eh
Thermal correction to Enthalpy 0.243834 Eh
Thermal correction to Gibbs Free Energy 0.181010 Eh
Sum of electronic and zero-point Energies -799.291939 Eh
Sum of electronic and thermal Energies -799.276147 Eh
Sum of electronic and thermal Enthalpies -799.275203 Eh
Sum of electronic and thermal Free Energies -799.338027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5666 -5.1844 1.1307 6.3935

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1307 -99.5856 -106.9142 19.5801 -3.0009 3.1417

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