GENERAL INFO

Title: 000236489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9NO4
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: -893.499702624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.5964 0.0001 2.5964

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6977 -76.4475 -112.3674 -0.0006 -0.0004 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -893.499702625 Eh
Zero-point correction 0.201421 Eh
Thermal correction to Energy 0.216267 Eh
Thermal correction to Enthalpy 0.217211 Eh
Thermal correction to Gibbs Free Energy 0.158899 Eh
Sum of electronic and zero-point Energies -893.298282 Eh
Sum of electronic and thermal Energies -893.283436 Eh
Sum of electronic and thermal Enthalpies -893.282491 Eh
Sum of electronic and thermal Free Energies -893.340804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.5964 0.0001 2.5964

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6977 -76.0281 -112.3674 0.0000 -0.0004 0.0015

Report data Creative Commons License
This HTML file Creative Commons License