GENERAL INFO

Title: 000222120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H34O3
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: -892.663888430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7955 -0.9777 -0.5610 1.3796

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0217 -118.6305 -128.3275 -1.8587 -4.6078 -1.5031

JOB |

Energies

Energy Value Units
SCF Done: -892.664005692 Eh
Zero-point correction 0.483143 Eh
Thermal correction to Energy 0.508071 Eh
Thermal correction to Enthalpy 0.509015 Eh
Thermal correction to Gibbs Free Energy 0.426774 Eh
Sum of electronic and zero-point Energies -892.180863 Eh
Sum of electronic and thermal Energies -892.155935 Eh
Sum of electronic and thermal Enthalpies -892.154990 Eh
Sum of electronic and thermal Free Energies -892.237232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7928 -0.9776 0.5646 1.3795

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4346 -118.9418 -127.6375 2.3552 -4.5706 1.9136

Report data Creative Commons License
This HTML file Creative Commons License