GENERAL INFO

Title: 000278467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176986
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: -1071.63396661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8459 0.0550 2.0425 2.2114

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6254 -105.2434 -138.2962 1.8362 -6.7126 -2.6534

JOB |

Energies

Energy Value Units
SCF Done: -1071.63401970 Eh
Zero-point correction 0.329630 Eh
Thermal correction to Energy 0.354464 Eh
Thermal correction to Enthalpy 0.355408 Eh
Thermal correction to Gibbs Free Energy 0.273281 Eh
Sum of electronic and zero-point Energies -1071.304390 Eh
Sum of electronic and thermal Energies -1071.279556 Eh
Sum of electronic and thermal Enthalpies -1071.278612 Eh
Sum of electronic and thermal Free Energies -1071.360738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8435 -0.1047 2.0417 2.2116

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2341 -105.5244 -138.4124 3.1658 -6.7701 -0.6043

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