GENERAL INFO

Title: 000068086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -839.499644815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3436 -3.3537 -3.6436 6.5871

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7223 -79.5842 -102.6421 10.5238 5.4265 -3.3345

JOB |

Energies

Energy Value Units
SCF Done: -839.499609393 Eh
Zero-point correction 0.216578 Eh
Thermal correction to Energy 0.233670 Eh
Thermal correction to Enthalpy 0.234614 Eh
Thermal correction to Gibbs Free Energy 0.171086 Eh
Sum of electronic and zero-point Energies -839.283032 Eh
Sum of electronic and thermal Energies -839.265940 Eh
Sum of electronic and thermal Enthalpies -839.264996 Eh
Sum of electronic and thermal Free Energies -839.328524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6948 4.3553 3.2825 6.5874

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4781 -83.8480 -103.0090 -12.8198 -4.0535 -6.6874

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