GENERAL INFO

Title: 000011701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7006
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: -534.916709698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1369 -1.9318 1.8413 2.9008

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7272 -57.4464 -60.7830 -3.9164 4.2449 6.2527

JOB |

Energies

Energy Value Units
SCF Done: -534.916750779 Eh
Zero-point correction 0.156729 Eh
Thermal correction to Energy 0.167950 Eh
Thermal correction to Enthalpy 0.168894 Eh
Thermal correction to Gibbs Free Energy 0.119694 Eh
Sum of electronic and zero-point Energies -534.760022 Eh
Sum of electronic and thermal Energies -534.748800 Eh
Sum of electronic and thermal Enthalpies -534.747856 Eh
Sum of electronic and thermal Free Energies -534.797057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1349 1.6798 -2.0751 2.9010

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6872 -56.0476 -62.3716 3.4522 -4.7104 5.6627

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