GENERAL INFO

Title: 000133651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68227
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: -886.722017941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5732 -5.9683 1.4777 6.6653

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1368 -129.8575 -114.8731 -30.6391 8.3995 -1.9671

JOB |

Energies

Energy Value Units
SCF Done: -886.722011312 Eh
Zero-point correction 0.372908 Eh
Thermal correction to Energy 0.392842 Eh
Thermal correction to Enthalpy 0.393786 Eh
Thermal correction to Gibbs Free Energy 0.323396 Eh
Sum of electronic and zero-point Energies -886.349103 Eh
Sum of electronic and thermal Energies -886.329169 Eh
Sum of electronic and thermal Enthalpies -886.328225 Eh
Sum of electronic and thermal Free Energies -886.398616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4836 -5.8638 -1.9679 6.6652

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3326 -131.0311 -114.7821 29.9815 11.0130 0.3625

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