GENERAL INFO

Title: 000145832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 O 2
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: -344.139810230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4145 -0.0339 -0.0007 6.4146

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9963 -38.9226 -40.4594 0.7759 0.0025 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -344.139811459 Eh
Zero-point correction 0.099311 Eh
Thermal correction to Energy 0.105862 Eh
Thermal correction to Enthalpy 0.106806 Eh
Thermal correction to Gibbs Free Energy 0.068809 Eh
Sum of electronic and zero-point Energies -344.040500 Eh
Sum of electronic and thermal Energies -344.033950 Eh
Sum of electronic and thermal Enthalpies -344.033006 Eh
Sum of electronic and thermal Free Energies -344.071002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4143 0.0545 -0.0007 6.4146

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8257 -38.9047 -40.4595 0.5499 0.0023 0.0001

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