GENERAL INFO

Title: 000273814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170313
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: -723.203697879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8352 -6.2693 -1.7110 6.5520

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0671 -111.3620 -95.2522 3.4086 0.8229 -2.4532

JOB |

Energies

Energy Value Units
SCF Done: -723.203690419 Eh
Zero-point correction 0.202328 Eh
Thermal correction to Energy 0.215330 Eh
Thermal correction to Enthalpy 0.216274 Eh
Thermal correction to Gibbs Free Energy 0.161381 Eh
Sum of electronic and zero-point Energies -723.001363 Eh
Sum of electronic and thermal Energies -722.988361 Eh
Sum of electronic and thermal Enthalpies -722.987417 Eh
Sum of electronic and thermal Free Energies -723.042309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0655 -6.1215 -2.0791 6.5521

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8142 -111.4088 -95.6837 2.3666 0.8405 -3.5850

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