GENERAL INFO

Title: 000095689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 O 2
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: -620.120884178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1819 -0.8612 1.3589 1.9963

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0220 -87.9973 -89.3441 -3.2675 6.0819 2.9353

JOB |

Energies

Energy Value Units
SCF Done: -620.120851115 Eh
Zero-point correction 0.318462 Eh
Thermal correction to Energy 0.334782 Eh
Thermal correction to Enthalpy 0.335726 Eh
Thermal correction to Gibbs Free Energy 0.273259 Eh
Sum of electronic and zero-point Energies -619.802389 Eh
Sum of electronic and thermal Energies -619.786069 Eh
Sum of electronic and thermal Enthalpies -619.785125 Eh
Sum of electronic and thermal Free Energies -619.847592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1553 1.0278 -1.2624 1.9961

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8816 -88.6154 -89.0267 3.8455 -5.7014 3.1079

Report data Creative Commons License
This HTML file Creative Commons License