GENERAL INFO

Title: 000078974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51748
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: -459.672798688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0048 -0.0048 1.7396 1.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3821 -45.7926 -57.7597 0.0132 -0.0174 -0.2483

JOB |

Energies

Energy Value Units
SCF Done: -459.672801150 Eh
Zero-point correction 0.152895 Eh
Thermal correction to Energy 0.162609 Eh
Thermal correction to Enthalpy 0.163553 Eh
Thermal correction to Gibbs Free Energy 0.117685 Eh
Sum of electronic and zero-point Energies -459.519906 Eh
Sum of electronic and thermal Energies -459.510192 Eh
Sum of electronic and thermal Enthalpies -459.509248 Eh
Sum of electronic and thermal Free Energies -459.555116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0080 -0.0292 1.7393 1.7395

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3821 -45.7936 -57.8525 0.0071 0.0041 0.0864

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