GENERAL INFO

Title: 000175852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 N 2 O 2
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: -836.470998774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0055 -6.3002 -0.7332 6.3428

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8897 -121.9311 -103.9681 0.0298 -0.0966 2.0677

JOB |

Energies

Energy Value Units
SCF Done: -836.470932426 Eh
Zero-point correction 0.211110 Eh
Thermal correction to Energy 0.225134 Eh
Thermal correction to Enthalpy 0.226078 Eh
Thermal correction to Gibbs Free Energy 0.167936 Eh
Sum of electronic and zero-point Energies -836.259822 Eh
Sum of electronic and thermal Energies -836.245798 Eh
Sum of electronic and thermal Enthalpies -836.244854 Eh
Sum of electronic and thermal Free Energies -836.302997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0208 -6.3420 0.0993 6.3428

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8882 -120.6401 -104.8172 0.0331 -0.0706 4.4117

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