GENERAL INFO

Title: 000087820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 O 4
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: -651.447081547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6051 -0.3761 1.3353 2.1215

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9134 -82.7321 -84.0909 -2.6765 13.7630 -4.7446

JOB |

Energies

Energy Value Units
SCF Done: -651.447055874 Eh
Zero-point correction 0.216214 Eh
Thermal correction to Energy 0.231843 Eh
Thermal correction to Enthalpy 0.232787 Eh
Thermal correction to Gibbs Free Energy 0.171540 Eh
Sum of electronic and zero-point Energies -651.230842 Eh
Sum of electronic and thermal Energies -651.215213 Eh
Sum of electronic and thermal Enthalpies -651.214269 Eh
Sum of electronic and thermal Free Energies -651.275516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5622 1.2401 -0.7221 2.1213

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6348 -79.6677 -86.3686 12.5165 -7.2508 0.9280

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