GENERAL INFO

Title: 000080070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -726.590546099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2113 -3.9691 1.6330 4.4596

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1184 -94.7006 -81.8126 14.1708 -1.7055 -1.2454

JOB |

Energies

Energy Value Units
SCF Done: -726.590540680 Eh
Zero-point correction 0.220895 Eh
Thermal correction to Energy 0.237654 Eh
Thermal correction to Enthalpy 0.238598 Eh
Thermal correction to Gibbs Free Energy 0.171338 Eh
Sum of electronic and zero-point Energies -726.369646 Eh
Sum of electronic and thermal Energies -726.352887 Eh
Sum of electronic and thermal Enthalpies -726.351943 Eh
Sum of electronic and thermal Free Energies -726.419203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2481 4.0713 -1.3247 4.4596

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3207 -94.2271 -81.9854 -14.4391 0.8619 -2.4427

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