GENERAL INFO

Title: 000284586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192396
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: -1067.17142853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2244 0.6688 1.0309 4.3995

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9788 -121.3277 -116.5818 19.8167 0.5470 -0.2541

JOB |

Energies

Energy Value Units
SCF Done: -1067.17141147 Eh
Zero-point correction 0.259868 Eh
Thermal correction to Energy 0.279636 Eh
Thermal correction to Enthalpy 0.280580 Eh
Thermal correction to Gibbs Free Energy 0.209934 Eh
Sum of electronic and zero-point Energies -1066.911544 Eh
Sum of electronic and thermal Energies -1066.891776 Eh
Sum of electronic and thermal Enthalpies -1066.890831 Eh
Sum of electronic and thermal Free Energies -1066.961478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2958 0.5881 -0.7444 4.3993

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0349 -133.8331 -116.6873 -20.8812 -0.4628 -1.5052

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