GENERAL INFO

Title: 000071654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 O 3
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: -845.033147163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3968 -1.1198 2.1052 2.4173

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1574 -105.3569 -105.5526 4.7218 -10.2904 -7.1842

JOB |

Energies

Energy Value Units
SCF Done: -845.033128796 Eh
Zero-point correction 0.299146 Eh
Thermal correction to Energy 0.317703 Eh
Thermal correction to Enthalpy 0.318647 Eh
Thermal correction to Gibbs Free Energy 0.252292 Eh
Sum of electronic and zero-point Energies -844.733982 Eh
Sum of electronic and thermal Energies -844.715426 Eh
Sum of electronic and thermal Enthalpies -844.714482 Eh
Sum of electronic and thermal Free Energies -844.780837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2990 -2.3768 0.3244 2.4174

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0488 -97.4695 -112.5293 10.4049 -1.6917 2.6548

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