GENERAL INFO

Title: 000187353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1071.75265439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8630 1.1963 2.1560 2.6123

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6414 -130.9720 -131.4533 -6.4767 -3.2726 -4.9407

JOB |

Energies

Energy Value Units
SCF Done: -1071.75257294 Eh
Zero-point correction 0.334782 Eh
Thermal correction to Energy 0.356478 Eh
Thermal correction to Enthalpy 0.357422 Eh
Thermal correction to Gibbs Free Energy 0.281862 Eh
Sum of electronic and zero-point Energies -1071.417791 Eh
Sum of electronic and thermal Energies -1071.396095 Eh
Sum of electronic and thermal Enthalpies -1071.395151 Eh
Sum of electronic and thermal Free Energies -1071.470711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8770 -0.7802 -2.3346 2.6131

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6267 -128.6938 -133.5977 6.7518 4.8691 -4.5563

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