GENERAL INFO

Title: 000250172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O5
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: -765.822783330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3833 0.1294 -0.1712 1.3999

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7096 -82.1902 -92.1130 1.8983 -3.7777 -7.7980

JOB |

Energies

Energy Value Units
SCF Done: -765.822767820 Eh
Zero-point correction 0.249781 Eh
Thermal correction to Energy 0.267584 Eh
Thermal correction to Enthalpy 0.268528 Eh
Thermal correction to Gibbs Free Energy 0.200151 Eh
Sum of electronic and zero-point Energies -765.572987 Eh
Sum of electronic and thermal Energies -765.555184 Eh
Sum of electronic and thermal Enthalpies -765.554240 Eh
Sum of electronic and thermal Free Energies -765.622617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3620 0.2787 -0.1604 1.3995

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5981 -82.1711 -92.4645 0.8695 -4.9607 -7.0757

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