GENERAL INFO

Title: 000240990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20O6
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: -1071.72682899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4627 -0.2801 1.0444 1.8190

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0023 -120.4209 -131.5143 -3.0943 2.1955 1.3145

JOB |

Energies

Energy Value Units
SCF Done: -1071.72677502 Eh
Zero-point correction 0.332582 Eh
Thermal correction to Energy 0.356228 Eh
Thermal correction to Enthalpy 0.357172 Eh
Thermal correction to Gibbs Free Energy 0.276791 Eh
Sum of electronic and zero-point Energies -1071.394193 Eh
Sum of electronic and thermal Energies -1071.370547 Eh
Sum of electronic and thermal Enthalpies -1071.369603 Eh
Sum of electronic and thermal Free Energies -1071.449984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5091 0.0262 1.0160 1.8194

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6214 -120.5931 -131.9816 0.3826 0.7177 0.4071

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