GENERAL INFO

Title: 000143656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: -621.266264869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1710 -0.3595 2.2200 2.2554

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1645 -88.0257 -87.7543 -0.1508 0.5028 -0.5790

JOB |

Energies

Energy Value Units
SCF Done: -621.266275439 Eh
Zero-point correction 0.339418 Eh
Thermal correction to Energy 0.356341 Eh
Thermal correction to Enthalpy 0.357285 Eh
Thermal correction to Gibbs Free Energy 0.296706 Eh
Sum of electronic and zero-point Energies -620.926857 Eh
Sum of electronic and thermal Energies -620.909935 Eh
Sum of electronic and thermal Enthalpies -620.908990 Eh
Sum of electronic and thermal Free Energies -620.969569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1974 -0.2509 -2.2329 2.2556

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1521 -88.0795 -87.8241 0.0541 0.4743 0.5654

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