GENERAL INFO

Title: 000013090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 N 1 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: -819.215619753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7377 -0.0003 0.0017 6.7377

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1269 -92.6731 -112.9338 0.0015 -0.0080 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -819.215619752 Eh
Zero-point correction 0.205588 Eh
Thermal correction to Energy 0.218496 Eh
Thermal correction to Enthalpy 0.219440 Eh
Thermal correction to Gibbs Free Energy 0.166039 Eh
Sum of electronic and zero-point Energies -819.010032 Eh
Sum of electronic and thermal Energies -818.997124 Eh
Sum of electronic and thermal Enthalpies -818.996180 Eh
Sum of electronic and thermal Free Energies -819.049581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7377 0.0000 0.0017 6.7377

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9559 -92.6731 -112.9338 0.0000 -0.0074 -0.0019

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