GENERAL INFO

Title: 000121899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -1070.50229415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2003 3.3442 0.2551 3.5622

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1813 -135.7345 -129.6227 3.7067 1.0422 0.3353

JOB |

Energies

Energy Value Units
SCF Done: -1070.50228276 Eh
Zero-point correction 0.311144 Eh
Thermal correction to Energy 0.333459 Eh
Thermal correction to Enthalpy 0.334404 Eh
Thermal correction to Gibbs Free Energy 0.257812 Eh
Sum of electronic and zero-point Energies -1070.191138 Eh
Sum of electronic and thermal Energies -1070.168823 Eh
Sum of electronic and thermal Enthalpies -1070.167879 Eh
Sum of electronic and thermal Free Energies -1070.244471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1940 -3.3261 -0.4489 3.5623

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0445 -136.1992 -129.5667 -3.8468 -1.0983 0.1229

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