GENERAL INFO

Title: 000193969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 O 3
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: -695.261901542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6690 -1.5600 -1.4847 4.2543

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9672 -94.2564 -94.7870 7.3093 4.9439 -1.6932

JOB |

Energies

Energy Value Units
SCF Done: -695.261780033 Eh
Zero-point correction 0.321150 Eh
Thermal correction to Energy 0.338614 Eh
Thermal correction to Enthalpy 0.339558 Eh
Thermal correction to Gibbs Free Energy 0.275852 Eh
Sum of electronic and zero-point Energies -694.940630 Eh
Sum of electronic and thermal Energies -694.923166 Eh
Sum of electronic and thermal Enthalpies -694.922222 Eh
Sum of electronic and thermal Free Energies -694.985928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9780 -1.3517 -0.6695 4.2543

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6086 -92.3300 -93.4041 5.7924 1.7167 -1.1807

Report data Creative Commons License
This HTML file Creative Commons License