GENERAL INFO

Title: 000148392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 O 6
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: -1072.89416843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5168 -0.0417 -0.0338 3.5172

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1668 -111.9577 -135.1372 -0.1466 0.0515 -15.2081

JOB |

Energies

Energy Value Units
SCF Done: -1072.89415906 Eh
Zero-point correction 0.351935 Eh
Thermal correction to Energy 0.378000 Eh
Thermal correction to Enthalpy 0.378944 Eh
Thermal correction to Gibbs Free Energy 0.291710 Eh
Sum of electronic and zero-point Energies -1072.542224 Eh
Sum of electronic and thermal Energies -1072.516159 Eh
Sum of electronic and thermal Enthalpies -1072.515215 Eh
Sum of electronic and thermal Free Energies -1072.602449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5171 0.0105 0.0105 3.5171

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2275 -113.2306 -133.8624 0.0724 0.1022 -16.0990

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