GENERAL INFO

Title: 000093247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59442
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: -875.609864558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9973 5.7642 -1.6410 6.0757

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2666 -121.2675 -111.1212 8.3950 1.0182 3.7051

JOB |

Energies

Energy Value Units
SCF Done: -875.609855060 Eh
Zero-point correction 0.237045 Eh
Thermal correction to Energy 0.254936 Eh
Thermal correction to Enthalpy 0.255880 Eh
Thermal correction to Gibbs Free Energy 0.188221 Eh
Sum of electronic and zero-point Energies -875.372810 Eh
Sum of electronic and thermal Energies -875.354919 Eh
Sum of electronic and thermal Enthalpies -875.353975 Eh
Sum of electronic and thermal Free Energies -875.421634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0682 5.6786 1.8782 6.0757

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2064 -122.4036 -111.5644 -8.0758 -2.0832 -4.7864

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