GENERAL INFO

Title: 000061249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44950
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: -459.711895932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8747 1.2356 2.2448 3.1750

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6829 -54.6311 -56.7026 -3.1657 1.2446 0.6058

JOB |

Energies

Energy Value Units
SCF Done: -459.711898069 Eh
Zero-point correction 0.151597 Eh
Thermal correction to Energy 0.162317 Eh
Thermal correction to Enthalpy 0.163261 Eh
Thermal correction to Gibbs Free Energy 0.114263 Eh
Sum of electronic and zero-point Energies -459.560302 Eh
Sum of electronic and thermal Energies -459.549581 Eh
Sum of electronic and thermal Enthalpies -459.548637 Eh
Sum of electronic and thermal Free Energies -459.597635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8428 -1.3479 -2.2062 3.1749

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2065 -54.6479 -56.5544 3.1888 -1.3071 0.5321

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