GENERAL INFO

Title: 000113944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87346
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: -767.960987349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5250 -2.9994 -1.5534 5.6467

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8364 -91.0205 -95.8238 -5.0538 -19.1971 -1.9526

JOB |

Energies

Energy Value Units
SCF Done: -767.960972371 Eh
Zero-point correction 0.281391 Eh
Thermal correction to Energy 0.298823 Eh
Thermal correction to Enthalpy 0.299767 Eh
Thermal correction to Gibbs Free Energy 0.232883 Eh
Sum of electronic and zero-point Energies -767.679582 Eh
Sum of electronic and thermal Energies -767.662150 Eh
Sum of electronic and thermal Enthalpies -767.661206 Eh
Sum of electronic and thermal Free Energies -767.728089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5642 3.2909 -0.4715 5.6466

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0015 -94.5851 -92.4064 15.0367 12.9506 -2.9017

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