GENERAL INFO

Title: 000004788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 O 5
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: -954.936951910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2919 -1.0770 -3.7631 4.1219

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5588 -113.5383 -120.9272 -12.1706 1.8463 3.6823

JOB |

Energies

Energy Value Units
SCF Done: -954.936927149 Eh
Zero-point correction 0.257298 Eh
Thermal correction to Energy 0.275349 Eh
Thermal correction to Enthalpy 0.276294 Eh
Thermal correction to Gibbs Free Energy 0.209439 Eh
Sum of electronic and zero-point Energies -954.679629 Eh
Sum of electronic and thermal Energies -954.661578 Eh
Sum of electronic and thermal Enthalpies -954.660634 Eh
Sum of electronic and thermal Free Energies -954.727488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1593 -3.5780 -1.6861 4.1218

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2291 -121.3420 -111.6222 -5.3576 12.4478 1.0377

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