GENERAL INFO

Title: 000021919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 O 4
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: -494.427746302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8737 -2.2102 -0.6309 2.9655

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6628 -51.2434 -59.4360 -7.0259 6.5397 -3.3927

JOB |

Energies

Energy Value Units
SCF Done: -494.427743330 Eh
Zero-point correction 0.104626 Eh
Thermal correction to Energy 0.114583 Eh
Thermal correction to Enthalpy 0.115527 Eh
Thermal correction to Gibbs Free Energy 0.067419 Eh
Sum of electronic and zero-point Energies -494.323117 Eh
Sum of electronic and thermal Energies -494.313160 Eh
Sum of electronic and thermal Enthalpies -494.312216 Eh
Sum of electronic and thermal Free Energies -494.360324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1967 -0.1134 1.9887 2.9654

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1163 -57.5109 -55.1115 8.4222 3.0084 3.4799

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