GENERAL INFO

Title: 000183641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113209
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: -886.687656681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2736 0.8760 -0.2561 2.4499

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5610 -115.6058 -121.9515 -5.2816 -0.8644 6.9321

JOB |

Energies

Energy Value Units
SCF Done: -886.687738492 Eh
Zero-point correction 0.371659 Eh
Thermal correction to Energy 0.393873 Eh
Thermal correction to Enthalpy 0.394817 Eh
Thermal correction to Gibbs Free Energy 0.318656 Eh
Sum of electronic and zero-point Energies -886.316080 Eh
Sum of electronic and thermal Energies -886.293866 Eh
Sum of electronic and thermal Enthalpies -886.292922 Eh
Sum of electronic and thermal Free Energies -886.369082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1181 -1.2009 0.2704 2.4498

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5522 -114.2518 -121.2972 6.8717 -0.4855 6.9582

Report data Creative Commons License
This HTML file Creative Commons License