GENERAL INFO

Title: 000030717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 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: -875.734776932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.5230 0.5230

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6514 -125.6392 -111.6440 -13.0179 -0.0005 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -875.734775846 Eh
Zero-point correction 0.244338 Eh
Thermal correction to Energy 0.259224 Eh
Thermal correction to Enthalpy 0.260168 Eh
Thermal correction to Gibbs Free Energy 0.201966 Eh
Sum of electronic and zero-point Energies -875.490438 Eh
Sum of electronic and thermal Energies -875.475552 Eh
Sum of electronic and thermal Enthalpies -875.474608 Eh
Sum of electronic and thermal Free Energies -875.532810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.5229 0.5229

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2568 -126.0343 -111.6804 -12.4534 0.0005 0.0008

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