GENERAL INFO

Title: 000061835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44689
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: -620.106965866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7260 4.5831 2.3015 5.1796

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1556 -96.9124 -86.9761 8.6140 5.3298 -4.4379

JOB |

Energies

Energy Value Units
SCF Done: -620.106972463 Eh
Zero-point correction 0.319226 Eh
Thermal correction to Energy 0.335239 Eh
Thermal correction to Enthalpy 0.336183 Eh
Thermal correction to Gibbs Free Energy 0.274354 Eh
Sum of electronic and zero-point Energies -619.787747 Eh
Sum of electronic and thermal Energies -619.771733 Eh
Sum of electronic and thermal Enthalpies -619.770789 Eh
Sum of electronic and thermal Free Energies -619.832619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7749 -4.5738 2.3040 5.1796

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8270 -97.3155 -86.9945 8.8590 -5.5064 4.5729

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