GENERAL INFO

Title: 000074860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 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: -883.451792477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 3.9502 0.0005 3.9502

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2042 -116.4941 -105.8594 0.0084 -0.6445 0.0049

JOB |

Energies

Energy Value Units
SCF Done: -883.451791404 Eh
Zero-point correction 0.337613 Eh
Thermal correction to Energy 0.356277 Eh
Thermal correction to Enthalpy 0.357222 Eh
Thermal correction to Gibbs Free Energy 0.287290 Eh
Sum of electronic and zero-point Energies -883.114179 Eh
Sum of electronic and thermal Energies -883.095514 Eh
Sum of electronic and thermal Enthalpies -883.094570 Eh
Sum of electronic and thermal Free Energies -883.164501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -3.9502 -0.0005 3.9502

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2014 -116.4519 -105.8623 0.0025 0.5666 -0.0074

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