GENERAL INFO

Title: 000257307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161958
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: -875.726784954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9274 2.1571 0.0622 2.8934

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7941 -108.8773 -109.9572 -3.7698 4.8731 4.7371

JOB |

Energies

Energy Value Units
SCF Done: -875.726756006 Eh
Zero-point correction 0.241366 Eh
Thermal correction to Energy 0.257475 Eh
Thermal correction to Enthalpy 0.258419 Eh
Thermal correction to Gibbs Free Energy 0.194318 Eh
Sum of electronic and zero-point Energies -875.485390 Eh
Sum of electronic and thermal Energies -875.469281 Eh
Sum of electronic and thermal Enthalpies -875.468337 Eh
Sum of electronic and thermal Free Energies -875.532438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1960 -1.8611 0.2938 2.8935

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3858 -106.8987 -111.6925 1.6309 -6.0635 3.9608

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