GENERAL INFO

Title: 000071404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46352
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: -538.208531519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1448 1.0817 2.2067 3.2619

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8989 -64.9541 -67.7515 -7.9841 1.1816 -2.0423

JOB |

Energies

Energy Value Units
SCF Done: -538.208518098 Eh
Zero-point correction 0.207398 Eh
Thermal correction to Energy 0.220913 Eh
Thermal correction to Enthalpy 0.221857 Eh
Thermal correction to Gibbs Free Energy 0.164867 Eh
Sum of electronic and zero-point Energies -538.001120 Eh
Sum of electronic and thermal Energies -537.987605 Eh
Sum of electronic and thermal Enthalpies -537.986661 Eh
Sum of electronic and thermal Free Energies -538.043651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1031 1.2466 2.1593 3.2619

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3423 -65.4965 -67.4104 -8.0282 1.5725 -2.3728

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