GENERAL INFO

Title: 000207737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123367
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: -1070.51022904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0290 -0.3343 1.1889 4.2140

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3267 -111.2179 -132.5967 -16.3941 -0.5558 -2.7595

JOB |

Energies

Energy Value Units
SCF Done: -1070.51010975 Eh
Zero-point correction 0.315347 Eh
Thermal correction to Energy 0.335573 Eh
Thermal correction to Enthalpy 0.336517 Eh
Thermal correction to Gibbs Free Energy 0.262592 Eh
Sum of electronic and zero-point Energies -1070.194762 Eh
Sum of electronic and thermal Energies -1070.174537 Eh
Sum of electronic and thermal Enthalpies -1070.173592 Eh
Sum of electronic and thermal Free Energies -1070.247517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9768 -0.3823 -1.3390 4.2135

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1394 -117.5364 -129.1940 17.0091 -4.5847 -8.3908

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