GENERAL INFO

Title: 000295524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189789
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: -1143.50532023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2902 -2.4565 -0.9052 3.4783

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1301 -102.8590 -128.1709 -12.1964 0.4898 0.8958

JOB |

Energies

Energy Value Units
SCF Done: -1143.50531679 Eh
Zero-point correction 0.285154 Eh
Thermal correction to Energy 0.307773 Eh
Thermal correction to Enthalpy 0.308717 Eh
Thermal correction to Gibbs Free Energy 0.232206 Eh
Sum of electronic and zero-point Energies -1143.220163 Eh
Sum of electronic and thermal Energies -1143.197544 Eh
Sum of electronic and thermal Enthalpies -1143.196600 Eh
Sum of electronic and thermal Free Energies -1143.273111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1812 2.5809 -0.8251 3.4785

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0252 -103.7551 -128.1722 -13.0494 -1.0629 0.7382

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