GENERAL INFO

Title: 000108769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 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: -1000.24597843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3066 -0.4580 -0.1478 0.5706

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6464 -108.4162 -122.8905 -1.2185 4.0445 1.8550

JOB |

Energies

Energy Value Units
SCF Done: -1000.24597830 Eh
Zero-point correction 0.403111 Eh
Thermal correction to Energy 0.429750 Eh
Thermal correction to Enthalpy 0.430694 Eh
Thermal correction to Gibbs Free Energy 0.345077 Eh
Sum of electronic and zero-point Energies -999.842868 Eh
Sum of electronic and thermal Energies -999.816228 Eh
Sum of electronic and thermal Enthalpies -999.815284 Eh
Sum of electronic and thermal Free Energies -999.900902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5059 -0.1822 -0.1909 0.5706

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3181 -113.3792 -122.1445 0.5117 2.2047 -4.7679

Report data Creative Commons License
This HTML file Creative Commons License