GENERAL INFO

Title: 000182416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 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: -889.055998792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8077 0.2895 2.7261 2.8580

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2999 -125.0934 -117.0079 -11.7477 -1.8906 -4.3578

JOB |

Energies

Energy Value Units
SCF Done: -889.055990406 Eh
Zero-point correction 0.412976 Eh
Thermal correction to Energy 0.437502 Eh
Thermal correction to Enthalpy 0.438446 Eh
Thermal correction to Gibbs Free Energy 0.355029 Eh
Sum of electronic and zero-point Energies -888.643014 Eh
Sum of electronic and thermal Energies -888.618489 Eh
Sum of electronic and thermal Enthalpies -888.617545 Eh
Sum of electronic and thermal Free Energies -888.700961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8298 0.3287 2.7151 2.8580

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6443 -124.8126 -117.0079 -11.5471 -1.3109 -4.3931

Report data Creative Commons License
This HTML file Creative Commons License