GENERAL INFO

Title: 000061401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44852
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: -620.037688645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7489 -2.6505 -0.8371 4.6669

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1930 -92.1674 -85.6524 0.1282 -3.3205 1.3590

JOB |

Energies

Energy Value Units
SCF Done: -620.037676443 Eh
Zero-point correction 0.313431 Eh
Thermal correction to Energy 0.331257 Eh
Thermal correction to Enthalpy 0.332201 Eh
Thermal correction to Gibbs Free Energy 0.265179 Eh
Sum of electronic and zero-point Energies -619.724246 Eh
Sum of electronic and thermal Energies -619.706419 Eh
Sum of electronic and thermal Enthalpies -619.705475 Eh
Sum of electronic and thermal Free Energies -619.772497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3171 -4.0444 -0.2358 4.6671

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8264 -88.4289 -86.4500 -7.5701 -0.2698 1.1553

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