GENERAL INFO

Title: 000096138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64574
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: -621.298645572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0694 0.1803 -1.8980 2.1860

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1754 -87.4238 -93.3057 -0.1341 -7.5769 0.8810

JOB |

Energies

Energy Value Units
SCF Done: -621.298632023 Eh
Zero-point correction 0.337326 Eh
Thermal correction to Energy 0.354789 Eh
Thermal correction to Enthalpy 0.355733 Eh
Thermal correction to Gibbs Free Energy 0.291699 Eh
Sum of electronic and zero-point Energies -620.961306 Eh
Sum of electronic and thermal Energies -620.943843 Eh
Sum of electronic and thermal Enthalpies -620.942899 Eh
Sum of electronic and thermal Free Energies -621.006933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0081 0.2820 -1.9190 2.1860

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8635 -87.3989 -93.5874 -0.1852 -7.2942 1.5786

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