GENERAL INFO

Title: 000000848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -536.075087187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6155 3.2965 -0.4661 3.7006

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6540 -58.8822 -64.1040 -1.8640 -2.1409 0.8023

JOB |

Energies

Energy Value Units
SCF Done: -536.075074259 Eh
Zero-point correction 0.178806 Eh
Thermal correction to Energy 0.190767 Eh
Thermal correction to Enthalpy 0.191711 Eh
Thermal correction to Gibbs Free Energy 0.141274 Eh
Sum of electronic and zero-point Energies -535.896268 Eh
Sum of electronic and thermal Energies -535.884308 Eh
Sum of electronic and thermal Enthalpies -535.883363 Eh
Sum of electronic and thermal Free Energies -535.933800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5642 -3.2448 -0.8485 3.7007

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7043 -58.7280 -64.3110 -2.0608 1.9958 -0.4291

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