GENERAL INFO

Title: 000293155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14O7
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: -1067.15122833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6592 -7.0112 -0.8325 7.5446

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0867 -131.9348 -118.9474 0.7276 -1.9876 0.8444

JOB |

Energies

Energy Value Units
SCF Done: -1067.15123560 Eh
Zero-point correction 0.257774 Eh
Thermal correction to Energy 0.279236 Eh
Thermal correction to Enthalpy 0.280181 Eh
Thermal correction to Gibbs Free Energy 0.207583 Eh
Sum of electronic and zero-point Energies -1066.893461 Eh
Sum of electronic and thermal Energies -1066.871999 Eh
Sum of electronic and thermal Enthalpies -1066.871055 Eh
Sum of electronic and thermal Free Energies -1066.943652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9529 -6.8688 -1.0092 7.5444

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2740 -133.3179 -118.9745 -0.3010 -2.0609 0.3559

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