GENERAL INFO

Title: 000288239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16O8
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: -1143.52937908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.4391 0.0000 0.4391

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9921 -134.4291 -129.2894 0.0005 -2.3557 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1143.52937431 Eh
Zero-point correction 0.288037 Eh
Thermal correction to Energy 0.308461 Eh
Thermal correction to Enthalpy 0.309405 Eh
Thermal correction to Gibbs Free Energy 0.238713 Eh
Sum of electronic and zero-point Energies -1143.241337 Eh
Sum of electronic and thermal Energies -1143.220914 Eh
Sum of electronic and thermal Enthalpies -1143.219969 Eh
Sum of electronic and thermal Free Energies -1143.290661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.4391 0.0000 0.4391

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0679 -134.4240 -129.2136 -0.0005 -2.7315 0.0013

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