GENERAL INFO

Title: 000259218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10N2O2
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: -836.482392646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7221 0.8967 -0.0241 2.8661

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3251 -105.4236 -112.4330 10.3239 1.3195 1.2116

JOB |

Energies

Energy Value Units
SCF Done: -836.482393484 Eh
Zero-point correction 0.214698 Eh
Thermal correction to Energy 0.228036 Eh
Thermal correction to Enthalpy 0.228980 Eh
Thermal correction to Gibbs Free Energy 0.175179 Eh
Sum of electronic and zero-point Energies -836.267695 Eh
Sum of electronic and thermal Energies -836.254357 Eh
Sum of electronic and thermal Enthalpies -836.253413 Eh
Sum of electronic and thermal Free Energies -836.307215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5870 -1.2337 0.0030 2.8662

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3024 -107.6439 -112.5972 -8.4457 0.0082 -0.0027

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