GENERAL INFO

Title: 000006510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3588
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: -462.099688919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6069 2.0816 0.5804 5.0886

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1916 -62.2981 -53.9200 -1.6342 0.9009 2.2207

JOB |

Energies

Energy Value Units
SCF Done: -462.099723435 Eh
Zero-point correction 0.198868 Eh
Thermal correction to Energy 0.210111 Eh
Thermal correction to Enthalpy 0.211055 Eh
Thermal correction to Gibbs Free Energy 0.163167 Eh
Sum of electronic and zero-point Energies -461.900855 Eh
Sum of electronic and thermal Energies -461.889612 Eh
Sum of electronic and thermal Enthalpies -461.888668 Eh
Sum of electronic and thermal Free Energies -461.936556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6790 4.2865 0.5872 5.0888

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0056 -63.8282 -53.8594 -0.1673 -0.3862 2.3067

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