GENERAL INFO

Title: 000066164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 O 4
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: -848.904199951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0641 -1.0231 -2.7158 2.9029

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3813 -113.7826 -117.6184 2.5117 0.7584 -4.3988

JOB |

Energies

Energy Value Units
SCF Done: -848.904268202 Eh
Zero-point correction 0.378560 Eh
Thermal correction to Energy 0.401662 Eh
Thermal correction to Enthalpy 0.402606 Eh
Thermal correction to Gibbs Free Energy 0.324219 Eh
Sum of electronic and zero-point Energies -848.525708 Eh
Sum of electronic and thermal Energies -848.502606 Eh
Sum of electronic and thermal Enthalpies -848.501662 Eh
Sum of electronic and thermal Free Energies -848.580049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2948 0.9756 2.7178 2.9026

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4511 -111.7568 -117.9825 7.3643 0.5021 -4.6305

Report data Creative Commons License
This HTML file Creative Commons License