GENERAL INFO

Title: 000100900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -459.747603611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1943 4.7260 -0.0817 4.8752

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9303 -54.1447 -51.5970 3.0565 -2.5248 -0.5672

JOB |

Energies

Energy Value Units
SCF Done: -459.747604717 Eh
Zero-point correction 0.155062 Eh
Thermal correction to Energy 0.164222 Eh
Thermal correction to Enthalpy 0.165167 Eh
Thermal correction to Gibbs Free Energy 0.120824 Eh
Sum of electronic and zero-point Energies -459.592543 Eh
Sum of electronic and thermal Energies -459.583382 Eh
Sum of electronic and thermal Enthalpies -459.582438 Eh
Sum of electronic and thermal Free Energies -459.626780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2144 4.7209 0.0816 4.8752

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1561 -54.2265 -51.6260 -3.4623 -2.6094 0.5562

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