GENERAL INFO

Title: 000065294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38572
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: -620.081006913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6515 0.3439 -1.6708 1.8260

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4668 -80.5879 -92.3416 -1.4743 -3.3707 -0.5399

JOB |

Energies

Energy Value Units
SCF Done: -620.080996410 Eh
Zero-point correction 0.314103 Eh
Thermal correction to Energy 0.332112 Eh
Thermal correction to Enthalpy 0.333056 Eh
Thermal correction to Gibbs Free Energy 0.266639 Eh
Sum of electronic and zero-point Energies -619.766894 Eh
Sum of electronic and thermal Energies -619.748884 Eh
Sum of electronic and thermal Enthalpies -619.747940 Eh
Sum of electronic and thermal Free Energies -619.814357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6243 -0.2355 -1.6998 1.8261

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3902 -80.7808 -92.3137 -1.8233 3.3883 1.2611

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