GENERAL INFO

Title: 000116424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -767.967454272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2132 0.8020 2.7733 5.1074

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4524 -95.3051 -96.8089 1.8756 3.1847 1.2292

JOB |

Energies

Energy Value Units
SCF Done: -767.967457533 Eh
Zero-point correction 0.282040 Eh
Thermal correction to Energy 0.299117 Eh
Thermal correction to Enthalpy 0.300061 Eh
Thermal correction to Gibbs Free Energy 0.236946 Eh
Sum of electronic and zero-point Energies -767.685417 Eh
Sum of electronic and thermal Energies -767.668340 Eh
Sum of electronic and thermal Enthalpies -767.667396 Eh
Sum of electronic and thermal Free Energies -767.730512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0533 -3.0435 0.6268 5.1073

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4371 -96.0004 -96.7091 3.8985 -0.3974 1.7785

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