GENERAL INFO

Title: 000103460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 O 1
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: -544.925661184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3679 3.6250 -0.1531 3.8776

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9379 -87.7228 -82.8750 12.5421 1.8832 0.7158

JOB |

Energies

Energy Value Units
SCF Done: -544.925652247 Eh
Zero-point correction 0.310935 Eh
Thermal correction to Energy 0.327919 Eh
Thermal correction to Enthalpy 0.328863 Eh
Thermal correction to Gibbs Free Energy 0.264283 Eh
Sum of electronic and zero-point Energies -544.614717 Eh
Sum of electronic and thermal Energies -544.597734 Eh
Sum of electronic and thermal Enthalpies -544.596790 Eh
Sum of electronic and thermal Free Energies -544.661370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4138 -3.6064 -0.1735 3.8775

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1633 -88.2036 -82.7958 -12.6749 -3.0077 0.1647

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