GENERAL INFO

Title: 000099775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63228
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: -459.617868553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4770 1.3487 3.1481 3.4579

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8372 -54.4862 -54.1262 -1.8983 -6.5274 2.9155

JOB |

Energies

Energy Value Units
SCF Done: -459.617855431 Eh
Zero-point correction 0.150599 Eh
Thermal correction to Energy 0.161523 Eh
Thermal correction to Enthalpy 0.162467 Eh
Thermal correction to Gibbs Free Energy 0.113119 Eh
Sum of electronic and zero-point Energies -459.467257 Eh
Sum of electronic and thermal Energies -459.456333 Eh
Sum of electronic and thermal Enthalpies -459.455388 Eh
Sum of electronic and thermal Free Energies -459.504736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3814 -1.3969 -3.1402 3.4580

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4511 -54.5795 -53.9918 1.3868 6.2808 2.6626

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