GENERAL INFO

Title: 000133372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 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: -930.739905071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4252 -1.3700 -1.6234 2.1664

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6330 -127.5635 -136.4388 -8.0364 -0.4587 -3.9187

JOB |

Energies

Energy Value Units
SCF Done: -930.739943821 Eh
Zero-point correction 0.487800 Eh
Thermal correction to Energy 0.514593 Eh
Thermal correction to Enthalpy 0.515537 Eh
Thermal correction to Gibbs Free Energy 0.425484 Eh
Sum of electronic and zero-point Energies -930.252144 Eh
Sum of electronic and thermal Energies -930.225351 Eh
Sum of electronic and thermal Enthalpies -930.224407 Eh
Sum of electronic and thermal Free Energies -930.314460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5003 -1.3980 -1.5776 2.1664

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3888 -127.2670 -136.0676 -7.2203 -0.3455 -4.2409

Report data Creative Commons License
This HTML file Creative Commons License