GENERAL INFO

Title: 000021746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -770.376538108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3804 0.9893 0.1212 1.0669

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9877 -101.6465 -100.5928 27.6236 33.0832 -5.9743

JOB |

Energies

Energy Value Units
SCF Done: -770.376488611 Eh
Zero-point correction 0.324088 Eh
Thermal correction to Energy 0.343814 Eh
Thermal correction to Enthalpy 0.344758 Eh
Thermal correction to Gibbs Free Energy 0.270424 Eh
Sum of electronic and zero-point Energies -770.052401 Eh
Sum of electronic and thermal Energies -770.032674 Eh
Sum of electronic and thermal Enthalpies -770.031730 Eh
Sum of electronic and thermal Free Energies -770.106064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3954 -0.6468 0.7506 1.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7875 -105.6554 -95.5473 -42.6502 4.1444 2.1124

Report data Creative Commons License
This HTML file Creative Commons License