GENERAL INFO

Title: 000069017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42856
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: -494.430463431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.5986 -0.0004 0.5986

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4101 -44.2750 -50.9522 0.0015 -6.9488 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -494.430485198 Eh
Zero-point correction 0.107267 Eh
Thermal correction to Energy 0.116057 Eh
Thermal correction to Enthalpy 0.117001 Eh
Thermal correction to Gibbs Free Energy 0.072785 Eh
Sum of electronic and zero-point Energies -494.323218 Eh
Sum of electronic and thermal Energies -494.314428 Eh
Sum of electronic and thermal Enthalpies -494.313484 Eh
Sum of electronic and thermal Free Energies -494.357700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.5984 0.0004 0.5984

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5093 -44.2513 -51.8532 0.0010 -7.3000 0.0025

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