GENERAL INFO

Title: 000122511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91896
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: -621.299758736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3791 -0.3822 -1.8844 1.9597

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8831 -82.7235 -93.6081 0.1262 -7.8300 -5.9115

JOB |

Energies

Energy Value Units
SCF Done: -621.299759428 Eh
Zero-point correction 0.338531 Eh
Thermal correction to Energy 0.357115 Eh
Thermal correction to Enthalpy 0.358059 Eh
Thermal correction to Gibbs Free Energy 0.289449 Eh
Sum of electronic and zero-point Energies -620.961228 Eh
Sum of electronic and thermal Energies -620.942645 Eh
Sum of electronic and thermal Enthalpies -620.941700 Eh
Sum of electronic and thermal Free Energies -621.010310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3652 -0.3491 -1.8935 1.9597

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8371 -82.4984 -94.0219 0.2530 -7.9333 -5.7192

Report data Creative Commons License
This HTML file Creative Commons License