GENERAL INFO

Title: 000025956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17241
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: -534.832197912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.7193 0.7193

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9214 -68.0242 -57.0114 6.1443 0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -534.832166678 Eh
Zero-point correction 0.162186 Eh
Thermal correction to Energy 0.170556 Eh
Thermal correction to Enthalpy 0.171500 Eh
Thermal correction to Gibbs Free Energy 0.129313 Eh
Sum of electronic and zero-point Energies -534.669981 Eh
Sum of electronic and thermal Energies -534.661611 Eh
Sum of electronic and thermal Enthalpies -534.660667 Eh
Sum of electronic and thermal Free Energies -534.702853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.7193 0.7193

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6703 -68.2757 -57.0136 5.7132 0.0002 0.0002

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