GENERAL INFO

Title: 000269012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163963
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: -724.416876212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3905 -3.1747 0.1153 4.6462

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6046 -85.2065 -102.8766 -12.3607 0.6023 0.6306

JOB |

Energies

Energy Value Units
SCF Done: -724.416880294 Eh
Zero-point correction 0.225007 Eh
Thermal correction to Energy 0.238754 Eh
Thermal correction to Enthalpy 0.239699 Eh
Thermal correction to Gibbs Free Energy 0.183782 Eh
Sum of electronic and zero-point Energies -724.191873 Eh
Sum of electronic and thermal Energies -724.178126 Eh
Sum of electronic and thermal Enthalpies -724.177182 Eh
Sum of electronic and thermal Free Energies -724.233099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3746 3.1935 0.0349 4.6462

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6830 -85.4812 -102.8499 12.2193 0.1595 -0.0599

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