GENERAL INFO

Title: 000080521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50578
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: -459.715783683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4904 1.0194 0.0003 2.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5238 -64.1043 -51.7146 -1.7508 0.0096 0.0581

JOB |

Energies

Energy Value Units
SCF Done: -459.715783174 Eh
Zero-point correction 0.152132 Eh
Thermal correction to Energy 0.162879 Eh
Thermal correction to Enthalpy 0.163824 Eh
Thermal correction to Gibbs Free Energy 0.114264 Eh
Sum of electronic and zero-point Energies -459.563651 Eh
Sum of electronic and thermal Energies -459.552904 Eh
Sum of electronic and thermal Enthalpies -459.551960 Eh
Sum of electronic and thermal Free Energies -459.601519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4951 1.0077 0.0010 2.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1691 -64.0538 -51.7143 -1.8994 0.0021 0.0084

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