GENERAL INFO

Title: 000282850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10N2O2
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: -836.400837613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8875 -1.8033 -0.4143 6.1714

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7986 -102.7762 -112.2436 10.4852 2.1413 -0.6714

JOB |

Energies

Energy Value Units
SCF Done: -836.400836079 Eh
Zero-point correction 0.213704 Eh
Thermal correction to Energy 0.227974 Eh
Thermal correction to Enthalpy 0.228918 Eh
Thermal correction to Gibbs Free Energy 0.171211 Eh
Sum of electronic and zero-point Energies -836.187132 Eh
Sum of electronic and thermal Energies -836.172862 Eh
Sum of electronic and thermal Enthalpies -836.171918 Eh
Sum of electronic and thermal Free Energies -836.229625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8933 -1.7785 0.4388 6.1714

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5046 -102.8836 -112.2540 -10.6822 2.2634 0.5782

Report data Creative Commons License
This HTML file Creative Commons License