GENERAL INFO

Title: 000254431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O4
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: -770.403938614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2119 0.3587 -0.7360 0.8458

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6432 -104.7345 -98.4870 -8.7130 -2.3196 -5.6051

JOB |

Energies

Energy Value Units
SCF Done: -770.403963500 Eh
Zero-point correction 0.323098 Eh
Thermal correction to Energy 0.342885 Eh
Thermal correction to Enthalpy 0.343829 Eh
Thermal correction to Gibbs Free Energy 0.275007 Eh
Sum of electronic and zero-point Energies -770.080866 Eh
Sum of electronic and thermal Energies -770.061079 Eh
Sum of electronic and thermal Enthalpies -770.060135 Eh
Sum of electronic and thermal Free Energies -770.128956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2208 0.5863 -0.5678 0.8455

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5608 -100.8345 -102.6963 -7.2000 -5.2147 -6.1914

Report data Creative Commons License
This HTML file Creative Commons License