GENERAL INFO

Title: 000248803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150294
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: -724.458093223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9705 -3.1785 1.5125 9.6364

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0750 -93.7435 -102.7382 -13.5109 3.1611 0.8709

JOB |

Energies

Energy Value Units
SCF Done: -724.458100176 Eh
Zero-point correction 0.225332 Eh
Thermal correction to Energy 0.240098 Eh
Thermal correction to Enthalpy 0.241042 Eh
Thermal correction to Gibbs Free Energy 0.179893 Eh
Sum of electronic and zero-point Energies -724.232769 Eh
Sum of electronic and thermal Energies -724.218002 Eh
Sum of electronic and thermal Enthalpies -724.217058 Eh
Sum of electronic and thermal Free Energies -724.278208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9877 -3.2171 1.3168 9.6365

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5055 -93.5770 -102.6094 -13.4661 2.4280 1.2216

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