GENERAL INFO

Title: 000117386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -689.685763956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7361 -2.2609 3.4820 5.5852

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9144 -78.6737 -77.8944 2.6082 7.0066 -4.1796

JOB |

Energies

Energy Value Units
SCF Done: -689.685816647 Eh
Zero-point correction 0.237045 Eh
Thermal correction to Energy 0.252916 Eh
Thermal correction to Enthalpy 0.253860 Eh
Thermal correction to Gibbs Free Energy 0.195141 Eh
Sum of electronic and zero-point Energies -689.448772 Eh
Sum of electronic and thermal Energies -689.432900 Eh
Sum of electronic and thermal Enthalpies -689.431956 Eh
Sum of electronic and thermal Free Energies -689.490676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6657 2.4958 -3.3953 5.5852

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3994 -78.3387 -78.2579 -2.4485 -6.9603 -3.9513

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