GENERAL INFO

Title: 000222962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132227
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: -460.928139413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 0.3590 2.2903 2.3183

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7304 -51.2640 -51.7103 0.1321 -0.0301 -3.4731

JOB |

Energies

Energy Value Units
SCF Done: -460.928142418 Eh
Zero-point correction 0.178678 Eh
Thermal correction to Energy 0.187826 Eh
Thermal correction to Enthalpy 0.188770 Eh
Thermal correction to Gibbs Free Energy 0.145414 Eh
Sum of electronic and zero-point Energies -460.749464 Eh
Sum of electronic and thermal Energies -460.740317 Eh
Sum of electronic and thermal Enthalpies -460.739372 Eh
Sum of electronic and thermal Free Energies -460.782729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.3164 2.2966 2.3183

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7314 -51.1127 -51.9987 -0.0080 0.0016 -3.3966

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