GENERAL INFO

Title: 000025008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 O 3
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: -539.354055694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4604 -1.6853 0.1146 2.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2206 -66.4359 -69.1007 0.4152 -0.0989 -0.1632

JOB |

Energies

Energy Value Units
SCF Done: -539.354060440 Eh
Zero-point correction 0.229566 Eh
Thermal correction to Energy 0.244219 Eh
Thermal correction to Enthalpy 0.245163 Eh
Thermal correction to Gibbs Free Energy 0.185023 Eh
Sum of electronic and zero-point Energies -539.124495 Eh
Sum of electronic and thermal Energies -539.109842 Eh
Sum of electronic and thermal Enthalpies -539.108898 Eh
Sum of electronic and thermal Free Energies -539.169038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4567 1.6923 -0.0142 2.2330

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5700 -66.4796 -69.1091 -0.6408 0.0693 -0.0578

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