GENERAL INFO

Title: 000239197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N2O2
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: -875.741086112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1391 0.6520 -1.6637 2.7873

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4296 -105.6353 -114.4077 -2.1220 6.4990 3.8369

JOB |

Energies

Energy Value Units
SCF Done: -875.741139669 Eh
Zero-point correction 0.242623 Eh
Thermal correction to Energy 0.258282 Eh
Thermal correction to Enthalpy 0.259226 Eh
Thermal correction to Gibbs Free Energy 0.197811 Eh
Sum of electronic and zero-point Energies -875.498516 Eh
Sum of electronic and thermal Energies -875.482858 Eh
Sum of electronic and thermal Enthalpies -875.481913 Eh
Sum of electronic and thermal Free Energies -875.543329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0637 0.5605 -1.7877 2.7873

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9683 -104.5591 -115.4147 0.8568 5.7910 2.6005

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