GENERAL INFO

Title: 000210604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20O7
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: -1146.78834944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0403 -4.9748 1.1815 5.2180

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3583 -133.6580 -130.5715 -13.6665 21.3490 7.4402

JOB |

Energies

Energy Value Units
SCF Done: -1146.78827012 Eh
Zero-point correction 0.337931 Eh
Thermal correction to Energy 0.360431 Eh
Thermal correction to Enthalpy 0.361375 Eh
Thermal correction to Gibbs Free Energy 0.287417 Eh
Sum of electronic and zero-point Energies -1146.450339 Eh
Sum of electronic and thermal Energies -1146.427840 Eh
Sum of electronic and thermal Enthalpies -1146.426895 Eh
Sum of electronic and thermal Free Energies -1146.500853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0019 -4.3775 2.6573 5.2180

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6087 -128.7947 -136.2210 -6.6529 24.9113 7.0397

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