GENERAL INFO

Title: 000110965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -462.107482168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4809 -3.5560 2.3132 4.4932

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5502 -60.5238 -51.2046 -3.9505 -6.9160 -0.1380

JOB |

Energies

Energy Value Units
SCF Done: -462.107496577 Eh
Zero-point correction 0.197672 Eh
Thermal correction to Energy 0.209450 Eh
Thermal correction to Enthalpy 0.210394 Eh
Thermal correction to Gibbs Free Energy 0.160128 Eh
Sum of electronic and zero-point Energies -461.909824 Eh
Sum of electronic and thermal Energies -461.898047 Eh
Sum of electronic and thermal Enthalpies -461.897102 Eh
Sum of electronic and thermal Free Energies -461.947368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5263 1.1751 4.0595 4.4934

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1812 -52.3804 -60.0089 -7.9303 1.7148 2.8948

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