GENERAL INFO

Title: 000159278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 O 7
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: -1070.69687227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0326 -1.1376 2.4014 2.8508

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1822 -136.1852 -126.8190 -9.7021 -0.4061 -7.9749

JOB |

Energies

Energy Value Units
SCF Done: -1070.69683537 Eh
Zero-point correction 0.327795 Eh
Thermal correction to Energy 0.348536 Eh
Thermal correction to Enthalpy 0.349480 Eh
Thermal correction to Gibbs Free Energy 0.276778 Eh
Sum of electronic and zero-point Energies -1070.369040 Eh
Sum of electronic and thermal Energies -1070.348299 Eh
Sum of electronic and thermal Enthalpies -1070.347355 Eh
Sum of electronic and thermal Free Energies -1070.420057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9494 -0.9528 2.5143 2.8514

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6967 -139.4196 -125.7383 0.5422 -3.8403 -6.9374

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