GENERAL INFO

Title: 000295972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10O4
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: -534.906236315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3618 1.3604 1.0433 2.9184

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1073 -61.0777 -52.8603 -0.3737 -1.2816 -3.7053

JOB |

Energies

Energy Value Units
SCF Done: -534.906223796 Eh
Zero-point correction 0.157005 Eh
Thermal correction to Energy 0.168607 Eh
Thermal correction to Enthalpy 0.169551 Eh
Thermal correction to Gibbs Free Energy 0.117868 Eh
Sum of electronic and zero-point Energies -534.749219 Eh
Sum of electronic and thermal Energies -534.737617 Eh
Sum of electronic and thermal Enthalpies -534.736672 Eh
Sum of electronic and thermal Free Energies -534.788356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1959 0.5757 -1.8340 2.9184

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9038 -51.6969 -63.4169 -0.2450 1.3147 2.3837

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