GENERAL INFO

Title: 000118544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93043
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: -534.875675517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5147 2.3901 0.7897 3.5581

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8442 -58.3268 -63.8848 12.7310 2.7599 3.7192

JOB |

Energies

Energy Value Units
SCF Done: -534.875690281 Eh
Zero-point correction 0.155974 Eh
Thermal correction to Energy 0.167889 Eh
Thermal correction to Enthalpy 0.168833 Eh
Thermal correction to Gibbs Free Energy 0.115372 Eh
Sum of electronic and zero-point Energies -534.719717 Eh
Sum of electronic and thermal Energies -534.707801 Eh
Sum of electronic and thermal Enthalpies -534.706857 Eh
Sum of electronic and thermal Free Energies -534.760318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7034 -0.8402 -2.1555 3.5581

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8202 -65.9991 -58.9170 -5.6447 -11.7149 0.8314

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