GENERAL INFO

Title: 000219609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12O3
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: -460.888452289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5216 -3.3674 0.6372 3.4666

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0711 -59.8857 -55.5777 2.4889 1.2378 -5.1641

JOB |

Energies

Energy Value Units
SCF Done: -460.888426795 Eh
Zero-point correction 0.173620 Eh
Thermal correction to Energy 0.185217 Eh
Thermal correction to Enthalpy 0.186161 Eh
Thermal correction to Gibbs Free Energy 0.134923 Eh
Sum of electronic and zero-point Energies -460.714807 Eh
Sum of electronic and thermal Energies -460.703210 Eh
Sum of electronic and thermal Enthalpies -460.702265 Eh
Sum of electronic and thermal Free Energies -460.753504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9855 -3.0175 1.3922 3.4662

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9697 -60.8207 -53.8416 4.0625 1.2571 -3.1350

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