GENERAL INFO

Title: 000222470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O2
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: -620.121282723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2901 0.2857 1.4028 1.4606

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3649 -82.3616 -92.8270 -0.7387 -0.8584 0.9635

JOB |

Energies

Energy Value Units
SCF Done: -620.121298888 Eh
Zero-point correction 0.319926 Eh
Thermal correction to Energy 0.335708 Eh
Thermal correction to Enthalpy 0.336652 Eh
Thermal correction to Gibbs Free Energy 0.275825 Eh
Sum of electronic and zero-point Energies -619.801373 Eh
Sum of electronic and thermal Energies -619.785591 Eh
Sum of electronic and thermal Enthalpies -619.784646 Eh
Sum of electronic and thermal Free Energies -619.845473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2818 -0.2678 -1.4080 1.4607

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3413 -82.3591 -92.7980 0.6680 0.7203 1.0804

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