GENERAL INFO

Title: 000193517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -650.421364493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4976 4.8081 -1.2656 6.0789

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3451 -70.7631 -72.3231 -1.1687 -8.6680 0.2780

JOB |

Energies

Energy Value Units
SCF Done: -650.421349645 Eh
Zero-point correction 0.209227 Eh
Thermal correction to Energy 0.224417 Eh
Thermal correction to Enthalpy 0.225361 Eh
Thermal correction to Gibbs Free Energy 0.166675 Eh
Sum of electronic and zero-point Energies -650.212123 Eh
Sum of electronic and thermal Energies -650.196933 Eh
Sum of electronic and thermal Enthalpies -650.195989 Eh
Sum of electronic and thermal Free Energies -650.254675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6078 3.7945 3.0884 6.0789

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9824 -71.2310 -72.8933 4.9655 -7.3501 0.2679

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