GENERAL INFO

Title: 000297914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14O6
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: -992.031465624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5292 -2.2061 1.2722 2.9705

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6877 -124.0088 -115.7235 -3.0914 -9.5120 9.0967

JOB |

Energies

Energy Value Units
SCF Done: -992.031509173 Eh
Zero-point correction 0.255527 Eh
Thermal correction to Energy 0.275471 Eh
Thermal correction to Enthalpy 0.276415 Eh
Thermal correction to Gibbs Free Energy 0.202392 Eh
Sum of electronic and zero-point Energies -991.775982 Eh
Sum of electronic and thermal Energies -991.756039 Eh
Sum of electronic and thermal Enthalpies -991.755094 Eh
Sum of electronic and thermal Free Energies -991.829117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4121 -2.6130 0.0554 2.9707

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0980 -127.8859 -108.9174 -0.6842 -10.5825 -2.2431

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