GENERAL INFO

Title: 000041688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -538.205233521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4673 -1.7492 -0.4919 1.8762

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5608 -66.4895 -69.4005 -3.1807 1.0983 4.6098

JOB |

Energies

Energy Value Units
SCF Done: -538.205218823 Eh
Zero-point correction 0.206769 Eh
Thermal correction to Energy 0.220774 Eh
Thermal correction to Enthalpy 0.221719 Eh
Thermal correction to Gibbs Free Energy 0.165146 Eh
Sum of electronic and zero-point Energies -537.998450 Eh
Sum of electronic and thermal Energies -537.984445 Eh
Sum of electronic and thermal Enthalpies -537.983500 Eh
Sum of electronic and thermal Free Energies -538.040073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5887 1.6448 -0.6839 1.8761

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1172 -68.1363 -68.4123 -2.4322 -0.5814 -4.6520

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