GENERAL INFO

Title: 000255804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20O
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: -734.025173658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0522 0.4244 -1.1977 1.6498

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6093 -100.1633 -103.7374 0.5673 -1.6941 1.9022

JOB |

Energies

Energy Value Units
SCF Done: -734.025101956 Eh
Zero-point correction 0.319303 Eh
Thermal correction to Energy 0.336830 Eh
Thermal correction to Enthalpy 0.337774 Eh
Thermal correction to Gibbs Free Energy 0.271785 Eh
Sum of electronic and zero-point Energies -733.705799 Eh
Sum of electronic and thermal Energies -733.688272 Eh
Sum of electronic and thermal Enthalpies -733.687328 Eh
Sum of electronic and thermal Free Energies -733.753317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1269 0.4899 -1.1018 1.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4786 -99.8867 -104.4933 -0.4668 -1.7212 1.2972

Report data Creative Commons License
This HTML file Creative Commons License