GENERAL INFO

Title: 000066197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 O 5
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: -765.853944481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4438 0.4655 2.2954 2.3838

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8647 -92.0959 -99.4369 -4.7643 12.5693 1.8628

JOB |

Energies

Energy Value Units
SCF Done: -765.853958070 Eh
Zero-point correction 0.248649 Eh
Thermal correction to Energy 0.266801 Eh
Thermal correction to Enthalpy 0.267745 Eh
Thermal correction to Gibbs Free Energy 0.199538 Eh
Sum of electronic and zero-point Energies -765.605309 Eh
Sum of electronic and thermal Energies -765.587157 Eh
Sum of electronic and thermal Enthalpies -765.586213 Eh
Sum of electronic and thermal Free Energies -765.654420 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3596 1.2898 -1.9720 2.3836

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0459 -97.4751 -95.9845 11.3320 -4.7023 4.2811

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