GENERAL INFO

Title: 000205992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H32O4
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: -1004.72074497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3405 3.1011 -3.9037 4.9972

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7365 -145.1708 -135.8687 0.8826 -18.0978 3.1101

JOB |

Energies

Energy Value Units
SCF Done: -1004.72075293 Eh
Zero-point correction 0.470820 Eh
Thermal correction to Energy 0.497527 Eh
Thermal correction to Enthalpy 0.498471 Eh
Thermal correction to Gibbs Free Energy 0.408013 Eh
Sum of electronic and zero-point Energies -1004.249933 Eh
Sum of electronic and thermal Energies -1004.223226 Eh
Sum of electronic and thermal Enthalpies -1004.222282 Eh
Sum of electronic and thermal Free Energies -1004.312740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5002 3.0878 3.8973 4.9974

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2334 -145.3325 -136.6303 -0.7134 -18.3529 -4.0637

Report data Creative Commons License
This HTML file Creative Commons License