GENERAL INFO

Title: 000013232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -613.390897633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4223 -2.5500 2.1037 3.3327

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7422 -68.8764 -69.9491 -1.7134 7.9327 4.1011

JOB |

Energies

Energy Value Units
SCF Done: -613.390730057 Eh
Zero-point correction 0.213898 Eh
Thermal correction to Energy 0.227216 Eh
Thermal correction to Enthalpy 0.228161 Eh
Thermal correction to Gibbs Free Energy 0.172760 Eh
Sum of electronic and zero-point Energies -613.176832 Eh
Sum of electronic and thermal Energies -613.163514 Eh
Sum of electronic and thermal Enthalpies -613.162570 Eh
Sum of electronic and thermal Free Energies -613.217970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1190 2.6580 2.0067 3.3326

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7632 -70.2968 -68.7835 -3.5818 -6.5161 -5.2450

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