GENERAL INFO

Title: 000185165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 O 6
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: -1033.57482916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4451 -2.6229 -0.1062 3.5874

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9669 -128.2503 -128.5993 7.6952 -2.1339 -3.7609

JOB |

Energies

Energy Value Units
SCF Done: -1033.57482331 Eh
Zero-point correction 0.329854 Eh
Thermal correction to Energy 0.349836 Eh
Thermal correction to Enthalpy 0.350781 Eh
Thermal correction to Gibbs Free Energy 0.283926 Eh
Sum of electronic and zero-point Energies -1033.244970 Eh
Sum of electronic and thermal Energies -1033.224987 Eh
Sum of electronic and thermal Enthalpies -1033.224043 Eh
Sum of electronic and thermal Free Energies -1033.290897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5064 2.5622 -0.1496 3.5874

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3713 -128.4804 -128.6753 7.9575 1.9465 3.4163

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