GENERAL INFO

Title: 000023851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -1109.70144136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1839 -7.0339 -2.6957 7.6252

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7003 -132.2865 -124.4428 8.8510 -3.1062 -7.2540

JOB |

Energies

Energy Value Units
SCF Done: -1109.70136220 Eh
Zero-point correction 0.338996 Eh
Thermal correction to Energy 0.362673 Eh
Thermal correction to Enthalpy 0.363617 Eh
Thermal correction to Gibbs Free Energy 0.282766 Eh
Sum of electronic and zero-point Energies -1109.362367 Eh
Sum of electronic and thermal Energies -1109.338690 Eh
Sum of electronic and thermal Enthalpies -1109.337745 Eh
Sum of electronic and thermal Free Energies -1109.418596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7188 7.5014 1.1673 7.6256

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1314 -136.8204 -123.6461 6.7017 9.3404 -1.5977

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