GENERAL INFO

Title: 000254386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26O5
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: -924.053964190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0667 -3.5500 1.5764 4.9490

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1636 -120.4864 -112.8486 6.9520 -6.4472 -0.4551

JOB |

Energies

Energy Value Units
SCF Done: -924.053879208 Eh
Zero-point correction 0.382222 Eh
Thermal correction to Energy 0.405574 Eh
Thermal correction to Enthalpy 0.406519 Eh
Thermal correction to Gibbs Free Energy 0.326746 Eh
Sum of electronic and zero-point Energies -923.671657 Eh
Sum of electronic and thermal Energies -923.648305 Eh
Sum of electronic and thermal Enthalpies -923.647361 Eh
Sum of electronic and thermal Free Energies -923.727133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7932 3.9194 1.1527 4.9490

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7667 -121.0943 -112.5794 7.7320 5.5935 1.1301

Report data Creative Commons License
This HTML file Creative Commons License