GENERAL INFO

Title: 000219150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N2O
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: -723.273402280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8935 -3.3743 0.0394 4.4453

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1404 -93.4105 -94.0257 -6.7831 0.0959 -0.0289

JOB |

Energies

Energy Value Units
SCF Done: -723.273413275 Eh
Zero-point correction 0.205178 Eh
Thermal correction to Energy 0.217001 Eh
Thermal correction to Enthalpy 0.217946 Eh
Thermal correction to Gibbs Free Energy 0.166706 Eh
Sum of electronic and zero-point Energies -723.068235 Eh
Sum of electronic and thermal Energies -723.056412 Eh
Sum of electronic and thermal Enthalpies -723.055468 Eh
Sum of electronic and thermal Free Energies -723.106707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9961 3.2840 -0.0066 4.4454

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4347 -92.9185 -94.0266 -6.4635 0.0061 0.0424

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