GENERAL INFO

Title: 000174013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 O 6
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: -1232.30956108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0239 -0.6063 -1.7038 3.5234

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0177 -177.9825 -157.6794 -13.5044 -4.7225 6.3837

JOB |

Energies

Energy Value Units
SCF Done: -1232.30959555 Eh
Zero-point correction 0.512798 Eh
Thermal correction to Energy 0.542684 Eh
Thermal correction to Enthalpy 0.543628 Eh
Thermal correction to Gibbs Free Energy 0.447887 Eh
Sum of electronic and zero-point Energies -1231.796797 Eh
Sum of electronic and thermal Energies -1231.766912 Eh
Sum of electronic and thermal Enthalpies -1231.765968 Eh
Sum of electronic and thermal Free Energies -1231.861709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9899 0.7131 -1.7242 3.5243

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7417 -160.9929 -157.7176 -22.0983 -1.0210 7.7498

Report data Creative Commons License
This HTML file Creative Commons License