GENERAL INFO

Title: 000069455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -1142.31165893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -4.4451 -4.4036 6.2570

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2924 -108.9809 -133.3692 0.0060 -0.0084 -9.7406

JOB |

Energies

Energy Value Units
SCF Done: -1142.31166869 Eh
Zero-point correction 0.261136 Eh
Thermal correction to Energy 0.284989 Eh
Thermal correction to Enthalpy 0.285933 Eh
Thermal correction to Gibbs Free Energy 0.204405 Eh
Sum of electronic and zero-point Energies -1142.050532 Eh
Sum of electronic and thermal Energies -1142.026680 Eh
Sum of electronic and thermal Enthalpies -1142.025735 Eh
Sum of electronic and thermal Free Energies -1142.107264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 4.7455 4.0786 6.2574

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2932 -110.0952 -132.7358 -0.0046 0.0117 -11.6990

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