GENERAL INFO

Title: 000290650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20O2
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: -809.195022142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1658 -0.7585 1.2863 1.5025

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8248 -111.9355 -111.3675 1.4127 -0.2924 4.7817

JOB |

Energies

Energy Value Units
SCF Done: -809.194962495 Eh
Zero-point correction 0.329754 Eh
Thermal correction to Energy 0.345466 Eh
Thermal correction to Enthalpy 0.346411 Eh
Thermal correction to Gibbs Free Energy 0.285241 Eh
Sum of electronic and zero-point Energies -808.865209 Eh
Sum of electronic and thermal Energies -808.849496 Eh
Sum of electronic and thermal Enthalpies -808.848552 Eh
Sum of electronic and thermal Free Energies -808.909722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1950 -0.8715 -1.2089 1.5030

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9026 -112.7336 -110.4943 -1.6554 -0.3880 -4.6000

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