GENERAL INFO

Title: 000065317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -534.845625728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0135 -0.5856 0.0209 0.5861

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3023 -57.0220 -45.3656 0.3712 5.8973 0.1306

JOB |

Energies

Energy Value Units
SCF Done: -534.845624133 Eh
Zero-point correction 0.159297 Eh
Thermal correction to Energy 0.169158 Eh
Thermal correction to Enthalpy 0.170103 Eh
Thermal correction to Gibbs Free Energy 0.125313 Eh
Sum of electronic and zero-point Energies -534.686327 Eh
Sum of electronic and thermal Energies -534.676466 Eh
Sum of electronic and thermal Enthalpies -534.675522 Eh
Sum of electronic and thermal Free Energies -534.720311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0064 -0.0034 -0.5862 0.5862

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9622 -44.7099 -57.1342 -3.6679 -0.0457 0.1328

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