GENERAL INFO

Title: 000162351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100256
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: -419.264801006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7264 -1.7144 -1.1739 3.4279

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4721 -44.4900 -42.3115 6.9535 -1.4104 0.1736

JOB |

Energies

Energy Value Units
SCF Done: -419.264787412 Eh
Zero-point correction 0.103651 Eh
Thermal correction to Energy 0.111132 Eh
Thermal correction to Enthalpy 0.112076 Eh
Thermal correction to Gibbs Free Energy 0.071608 Eh
Sum of electronic and zero-point Energies -419.161136 Eh
Sum of electronic and thermal Energies -419.153656 Eh
Sum of electronic and thermal Enthalpies -419.152711 Eh
Sum of electronic and thermal Free Energies -419.193180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7381 1.5051 -1.4101 3.4280

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2308 -43.8736 -42.3846 6.4208 0.0525 0.3077

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