GENERAL INFO

Title: 000080313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -1145.88678375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0005 0.0007 0.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5221 -109.7441 -141.8994 4.1871 -6.9083 6.4786

JOB |

Energies

Energy Value Units
SCF Done: -1145.88673262 Eh
Zero-point correction 0.325947 Eh
Thermal correction to Energy 0.352468 Eh
Thermal correction to Enthalpy 0.353413 Eh
Thermal correction to Gibbs Free Energy 0.264022 Eh
Sum of electronic and zero-point Energies -1145.560786 Eh
Sum of electronic and thermal Energies -1145.534264 Eh
Sum of electronic and thermal Enthalpies -1145.533320 Eh
Sum of electronic and thermal Free Energies -1145.622711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0005 0.0007 0.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3023 -108.1778 -141.6855 6.5142 -8.2369 5.4657

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