GENERAL INFO

Title: 000022618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -689.499599925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7465 1.0822 0.6495 1.4664

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9257 -83.3119 -85.1967 -1.9363 -4.8833 -1.0608

JOB |

Energies

Energy Value Units
SCF Done: -689.499582038 Eh
Zero-point correction 0.222728 Eh
Thermal correction to Energy 0.238789 Eh
Thermal correction to Enthalpy 0.239733 Eh
Thermal correction to Gibbs Free Energy 0.176086 Eh
Sum of electronic and zero-point Energies -689.276854 Eh
Sum of electronic and thermal Energies -689.260793 Eh
Sum of electronic and thermal Enthalpies -689.259849 Eh
Sum of electronic and thermal Free Energies -689.323496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7914 1.0806 0.5965 1.4662

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5731 -83.5605 -85.1665 -2.3609 -4.9081 -1.2544

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