GENERAL INFO

Title: 000079544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51273
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: -621.306078044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0601 1.6997 -0.0040 2.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3542 -94.8176 -86.4127 -6.6708 -0.0061 0.0558

JOB |

Energies

Energy Value Units
SCF Done: -621.306080110 Eh
Zero-point correction 0.338480 Eh
Thermal correction to Energy 0.356275 Eh
Thermal correction to Enthalpy 0.357220 Eh
Thermal correction to Gibbs Free Energy 0.290196 Eh
Sum of electronic and zero-point Energies -620.967600 Eh
Sum of electronic and thermal Energies -620.949805 Eh
Sum of electronic and thermal Enthalpies -620.948860 Eh
Sum of electronic and thermal Free Energies -621.015884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0547 -1.7031 -0.0066 2.0033

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4001 -94.8938 -86.4125 6.7188 0.0410 -0.0024

Report data Creative Commons License
This HTML file Creative Commons License