GENERAL INFO

Title: 000251427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12O3
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: -765.439437553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5622 4.2406 0.1834 4.9580

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6276 -100.2660 -101.2336 0.4122 0.4278 0.1498

JOB |

Energies

Energy Value Units
SCF Done: -765.439448044 Eh
Zero-point correction 0.224329 Eh
Thermal correction to Energy 0.237083 Eh
Thermal correction to Enthalpy 0.238027 Eh
Thermal correction to Gibbs Free Energy 0.185742 Eh
Sum of electronic and zero-point Energies -765.215119 Eh
Sum of electronic and thermal Energies -765.202365 Eh
Sum of electronic and thermal Enthalpies -765.201421 Eh
Sum of electronic and thermal Free Energies -765.253706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6716 -4.1742 -0.1457 4.9581

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9273 -99.9123 -101.2286 0.0137 -0.5007 0.2229

Report data Creative Commons License
This HTML file Creative Commons License