GENERAL INFO

Title: 000149988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 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: -886.660512071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2635 -3.3068 -0.0601 4.6464

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4434 -123.1281 -123.4967 -11.8218 10.2689 1.8527

JOB |

Energies

Energy Value Units
SCF Done: -886.660498034 Eh
Zero-point correction 0.368327 Eh
Thermal correction to Energy 0.390861 Eh
Thermal correction to Enthalpy 0.391805 Eh
Thermal correction to Gibbs Free Energy 0.314640 Eh
Sum of electronic and zero-point Energies -886.292171 Eh
Sum of electronic and thermal Energies -886.269637 Eh
Sum of electronic and thermal Enthalpies -886.268693 Eh
Sum of electronic and thermal Free Energies -886.345858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5422 2.9735 0.4476 4.6465

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0580 -121.6353 -122.2970 13.1935 -9.8256 0.5340

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