GENERAL INFO

Title: 000008088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 O 5
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: -531.518150243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 -4.4112 0.0000 4.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4316 -60.4982 -49.9159 0.0078 0.0907 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -531.518150260 Eh
Zero-point correction 0.104512 Eh
Thermal correction to Energy 0.113502 Eh
Thermal correction to Enthalpy 0.114446 Eh
Thermal correction to Gibbs Free Energy 0.068861 Eh
Sum of electronic and zero-point Energies -531.413638 Eh
Sum of electronic and thermal Energies -531.404648 Eh
Sum of electronic and thermal Enthalpies -531.403704 Eh
Sum of electronic and thermal Free Energies -531.449290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -4.4112 -0.0002 4.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4315 -60.7886 -49.9161 0.0001 0.0787 -0.0003

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