GENERAL INFO

Title: 000227830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22O5
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: -1035.80299014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0215 -1.7169 0.2913 5.3149

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7631 -141.3668 -126.3747 22.0105 -1.5844 -4.9604

JOB |

Energies

Energy Value Units
SCF Done: -1035.80303456 Eh
Zero-point correction 0.360485 Eh
Thermal correction to Energy 0.380922 Eh
Thermal correction to Enthalpy 0.381866 Eh
Thermal correction to Gibbs Free Energy 0.314401 Eh
Sum of electronic and zero-point Energies -1035.442550 Eh
Sum of electronic and thermal Energies -1035.422113 Eh
Sum of electronic and thermal Enthalpies -1035.421168 Eh
Sum of electronic and thermal Free Energies -1035.488634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1369 1.3436 -0.2339 5.3149

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1639 -144.4851 -126.5852 -21.5297 1.7994 -5.1593

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