GENERAL INFO

Title: 000016135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -807.229524780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0040 0.9944 -0.0053 0.9944

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2342 -92.8306 -109.0967 -0.1242 -15.2372 -0.1243

JOB |

Energies

Energy Value Units
SCF Done: -807.229536201 Eh
Zero-point correction 0.305076 Eh
Thermal correction to Energy 0.325241 Eh
Thermal correction to Enthalpy 0.326185 Eh
Thermal correction to Gibbs Free Energy 0.253548 Eh
Sum of electronic and zero-point Energies -806.924460 Eh
Sum of electronic and thermal Energies -806.904295 Eh
Sum of electronic and thermal Enthalpies -806.903351 Eh
Sum of electronic and thermal Free Energies -806.975988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0038 0.9945 0.0003 0.9946

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4576 -92.9369 -109.8745 -0.0313 -14.9902 -0.0284

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