GENERAL INFO

Title: 000196468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -1220.77185535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8488 4.1120 1.1401 5.7464

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9181 -159.0915 -152.2809 -25.8133 -1.6484 11.1195

JOB |

Energies

Energy Value Units
SCF Done: -1220.77182565 Eh
Zero-point correction 0.321370 Eh
Thermal correction to Energy 0.343346 Eh
Thermal correction to Enthalpy 0.344291 Eh
Thermal correction to Gibbs Free Energy 0.270611 Eh
Sum of electronic and zero-point Energies -1220.450455 Eh
Sum of electronic and thermal Energies -1220.428479 Eh
Sum of electronic and thermal Enthalpies -1220.427535 Eh
Sum of electronic and thermal Free Energies -1220.501214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8079 -4.0598 1.4264 5.7460

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3831 -157.0913 -152.9260 -27.9105 -1.0417 -8.4144

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