GENERAL INFO

Title: 000188030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 O 8
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: -1107.82361135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5159 0.2831 -0.4075 0.7158

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2456 -115.0161 -130.6991 -2.8236 -9.6586 2.3264

JOB |

Energies

Energy Value Units
SCF Done: -1107.82342906 Eh
Zero-point correction 0.327636 Eh
Thermal correction to Energy 0.348495 Eh
Thermal correction to Enthalpy 0.349439 Eh
Thermal correction to Gibbs Free Energy 0.276758 Eh
Sum of electronic and zero-point Energies -1107.495793 Eh
Sum of electronic and thermal Energies -1107.474935 Eh
Sum of electronic and thermal Enthalpies -1107.473990 Eh
Sum of electronic and thermal Free Energies -1107.546671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5113 -0.4191 -0.2752 0.7161

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4263 -119.7335 -124.8468 1.8510 10.3531 -7.5822

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