GENERAL INFO

Title: 000136453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69602
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: -613.410989626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 2.2377 2.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1689 -71.1703 -76.0716 -1.5550 0.0000 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -613.410961450 Eh
Zero-point correction 0.212258 Eh
Thermal correction to Energy 0.225950 Eh
Thermal correction to Enthalpy 0.226894 Eh
Thermal correction to Gibbs Free Energy 0.173310 Eh
Sum of electronic and zero-point Energies -613.198703 Eh
Sum of electronic and thermal Energies -613.185011 Eh
Sum of electronic and thermal Enthalpies -613.184067 Eh
Sum of electronic and thermal Free Energies -613.237652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.2378 0.0000 2.2378

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3173 -76.3395 -71.0211 -0.0001 -1.6413 0.0002

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