GENERAL INFO

Title: 000190780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114102
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: -1033.60016467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8488 2.9907 -1.7488 3.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5311 -129.8219 -112.2131 14.5075 -11.3841 8.1317

JOB |

Energies

Energy Value Units
SCF Done: -1033.60013543 Eh
Zero-point correction 0.329336 Eh
Thermal correction to Energy 0.350615 Eh
Thermal correction to Enthalpy 0.351559 Eh
Thermal correction to Gibbs Free Energy 0.278926 Eh
Sum of electronic and zero-point Energies -1033.270799 Eh
Sum of electronic and thermal Energies -1033.249520 Eh
Sum of electronic and thermal Enthalpies -1033.248576 Eh
Sum of electronic and thermal Free Energies -1033.321209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8308 -2.8635 1.9584 3.5672

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6221 -127.7127 -115.1258 -12.9757 13.9281 9.3289

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