GENERAL INFO

Title: 000291733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O5
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: -954.883337897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1895 3.3459 -1.6418 7.2250

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9822 -106.2741 -119.2709 -17.8711 -4.9358 -0.1771

JOB |

Energies

Energy Value Units
SCF Done: -954.883337130 Eh
Zero-point correction 0.256094 Eh
Thermal correction to Energy 0.274729 Eh
Thermal correction to Enthalpy 0.275673 Eh
Thermal correction to Gibbs Free Energy 0.210346 Eh
Sum of electronic and zero-point Energies -954.627243 Eh
Sum of electronic and thermal Energies -954.608608 Eh
Sum of electronic and thermal Enthalpies -954.607664 Eh
Sum of electronic and thermal Free Energies -954.672991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1388 -3.5361 1.4163 7.2246

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2062 -108.3404 -119.4463 18.4331 3.5365 -1.7448

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