GENERAL INFO

Title: 000272335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N2O
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: -800.608639555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2431 1.5829 1.2208 3.8097

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5806 -105.0115 -110.2307 2.7822 0.4808 9.0441

JOB |

Energies

Energy Value Units
SCF Done: -800.608684266 Eh
Zero-point correction 0.239423 Eh
Thermal correction to Energy 0.253806 Eh
Thermal correction to Enthalpy 0.254750 Eh
Thermal correction to Gibbs Free Energy 0.196960 Eh
Sum of electronic and zero-point Energies -800.369262 Eh
Sum of electronic and thermal Energies -800.354878 Eh
Sum of electronic and thermal Enthalpies -800.353934 Eh
Sum of electronic and thermal Free Energies -800.411724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0443 2.2903 0.0077 3.8096

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9719 -98.1497 -117.0645 -0.7767 -0.0061 0.0363

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