GENERAL INFO

Title: 000197431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O8
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: -1145.85831734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0987 4.1628 1.4431 4.4069

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0136 -124.5639 -133.9223 20.4218 -1.0875 -11.2146

JOB |

Energies

Energy Value Units
SCF Done: -1145.85829741 Eh
Zero-point correction 0.326840 Eh
Thermal correction to Energy 0.351280 Eh
Thermal correction to Enthalpy 0.352224 Eh
Thermal correction to Gibbs Free Energy 0.267351 Eh
Sum of electronic and zero-point Energies -1145.531457 Eh
Sum of electronic and thermal Energies -1145.507017 Eh
Sum of electronic and thermal Enthalpies -1145.506073 Eh
Sum of electronic and thermal Free Energies -1145.590946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2346 4.0693 1.1561 4.4068

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3746 -116.3490 -132.8862 21.0610 1.5095 -7.7478

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