GENERAL INFO

Title: 000093868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 O 2
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: -811.597379034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1727 -0.0822 2.1942 2.2025

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5485 -116.4843 -117.4724 4.6391 -4.2819 -1.3403

JOB |

Energies

Energy Value Units
SCF Done: -811.597333019 Eh
Zero-point correction 0.370556 Eh
Thermal correction to Energy 0.389803 Eh
Thermal correction to Enthalpy 0.390747 Eh
Thermal correction to Gibbs Free Energy 0.321936 Eh
Sum of electronic and zero-point Energies -811.226777 Eh
Sum of electronic and thermal Energies -811.207530 Eh
Sum of electronic and thermal Enthalpies -811.206586 Eh
Sum of electronic and thermal Free Energies -811.275397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2009 0.1391 -2.1893 2.2029

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5380 -117.8055 -117.3352 0.0477 5.2770 -0.0866

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