GENERAL INFO

Title: 000250499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20O5
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: -1034.60134908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3938 1.7329 -2.7339 3.5242

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8895 -131.2045 -123.9055 1.4833 -2.4499 -14.8639

JOB |

Energies

Energy Value Units
SCF Done: -1034.60136648 Eh
Zero-point correction 0.337434 Eh
Thermal correction to Energy 0.358680 Eh
Thermal correction to Enthalpy 0.359624 Eh
Thermal correction to Gibbs Free Energy 0.282997 Eh
Sum of electronic and zero-point Energies -1034.263933 Eh
Sum of electronic and thermal Energies -1034.242686 Eh
Sum of electronic and thermal Enthalpies -1034.241742 Eh
Sum of electronic and thermal Free Energies -1034.318369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5058 2.6864 -2.2239 3.5239

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7770 -121.2071 -132.4060 0.0923 -5.4038 -14.2942

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