GENERAL INFO

Title: 000112214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -419.276419240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4069 -6.0379 0.3966 6.5120

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7172 -47.9408 -46.3374 1.4540 4.7091 0.3678

JOB |

Energies

Energy Value Units
SCF Done: -419.276437187 Eh
Zero-point correction 0.103973 Eh
Thermal correction to Energy 0.111277 Eh
Thermal correction to Enthalpy 0.112222 Eh
Thermal correction to Gibbs Free Energy 0.071752 Eh
Sum of electronic and zero-point Energies -419.172464 Eh
Sum of electronic and thermal Energies -419.165160 Eh
Sum of electronic and thermal Enthalpies -419.164216 Eh
Sum of electronic and thermal Free Energies -419.204686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0052 5.7706 0.2775 6.5121

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3844 -48.4489 -45.8244 1.1501 -4.6095 -0.6570

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