GENERAL INFO

Title: 000000989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1204
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: -459.738314684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7367 1.0079 0.9608 3.9877

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1216 -56.1105 -51.5571 5.6346 -1.1005 1.0862

JOB |

Energies

Energy Value Units
SCF Done: -459.738282905 Eh
Zero-point correction 0.153689 Eh
Thermal correction to Energy 0.163120 Eh
Thermal correction to Enthalpy 0.164064 Eh
Thermal correction to Gibbs Free Energy 0.120064 Eh
Sum of electronic and zero-point Energies -459.584594 Eh
Sum of electronic and thermal Energies -459.575163 Eh
Sum of electronic and thermal Enthalpies -459.574219 Eh
Sum of electronic and thermal Free Energies -459.618219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8133 -0.7215 -0.9172 3.9878

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8707 -56.9037 -51.5274 -6.1146 0.9247 1.0152

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