GENERAL INFO

Title: 000251524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6O4
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: -494.454643747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6110 -4.4630 -0.5238 5.7647

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7986 -51.9578 -53.2613 7.3744 0.4735 0.7148

JOB |

Energies

Energy Value Units
SCF Done: -494.454630777 Eh
Zero-point correction 0.109123 Eh
Thermal correction to Energy 0.117298 Eh
Thermal correction to Enthalpy 0.118242 Eh
Thermal correction to Gibbs Free Energy 0.074968 Eh
Sum of electronic and zero-point Energies -494.345507 Eh
Sum of electronic and thermal Energies -494.337333 Eh
Sum of electronic and thermal Enthalpies -494.336389 Eh
Sum of electronic and thermal Free Energies -494.379662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5912 4.4559 0.6931 5.7647

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1324 -52.6063 -53.2242 -7.8149 -0.8132 0.6574

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