GENERAL INFO

Title: 000290897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O4
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: -879.765288393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7470 -6.0525 0.5905 7.1430

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2499 -111.4991 -112.2570 -19.8381 1.0952 -0.0550

JOB |

Energies

Energy Value Units
SCF Done: -879.765320411 Eh
Zero-point correction 0.253732 Eh
Thermal correction to Energy 0.269971 Eh
Thermal correction to Enthalpy 0.270915 Eh
Thermal correction to Gibbs Free Energy 0.211253 Eh
Sum of electronic and zero-point Energies -879.511588 Eh
Sum of electronic and thermal Energies -879.495349 Eh
Sum of electronic and thermal Enthalpies -879.494405 Eh
Sum of electronic and thermal Free Energies -879.554067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0692 5.8704 0.0105 7.1428

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5481 -109.1034 -112.2806 20.3786 -0.0096 0.0097

Report data Creative Commons License
This HTML file Creative Commons License