GENERAL INFO

Title: 000243037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N2O2
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: -798.299566402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1917 -5.5559 -0.0128 5.6823

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4554 -109.2752 -99.0345 -3.6910 7.1418 -1.4657

JOB |

Energies

Energy Value Units
SCF Done: -798.299500939 Eh
Zero-point correction 0.206274 Eh
Thermal correction to Energy 0.220399 Eh
Thermal correction to Enthalpy 0.221343 Eh
Thermal correction to Gibbs Free Energy 0.164143 Eh
Sum of electronic and zero-point Energies -798.093227 Eh
Sum of electronic and thermal Energies -798.079102 Eh
Sum of electronic and thermal Enthalpies -798.078158 Eh
Sum of electronic and thermal Free Energies -798.135358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2031 -5.5529 -0.0179 5.6818

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5718 -108.9574 -101.9886 -4.1392 5.7474 -1.0004

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