GENERAL INFO

Title: 000169844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102665
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: -459.704913732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9182 2.0775 0.1832 2.2787

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7950 -57.9931 -54.2426 2.9427 1.3852 0.1884

JOB |

Energies

Energy Value Units
SCF Done: -459.704900057 Eh
Zero-point correction 0.152048 Eh
Thermal correction to Energy 0.162610 Eh
Thermal correction to Enthalpy 0.163554 Eh
Thermal correction to Gibbs Free Energy 0.115416 Eh
Sum of electronic and zero-point Energies -459.552852 Eh
Sum of electronic and thermal Energies -459.542290 Eh
Sum of electronic and thermal Enthalpies -459.541346 Eh
Sum of electronic and thermal Free Energies -459.589484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0718 -2.0110 0.0082 2.2788

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2223 -58.6811 -54.3609 1.4824 -0.0096 0.0282

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