GENERAL INFO

Title: 000111044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88681
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: -544.959219703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8069 -0.6229 1.3048 1.6558

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9270 -78.7322 -85.4338 0.7047 1.0946 0.5112

JOB |

Energies

Energy Value Units
SCF Done: -544.959189942 Eh
Zero-point correction 0.317309 Eh
Thermal correction to Energy 0.330440 Eh
Thermal correction to Enthalpy 0.331384 Eh
Thermal correction to Gibbs Free Energy 0.280309 Eh
Sum of electronic and zero-point Energies -544.641881 Eh
Sum of electronic and thermal Energies -544.628750 Eh
Sum of electronic and thermal Enthalpies -544.627806 Eh
Sum of electronic and thermal Free Energies -544.678880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8210 -0.5981 -1.3078 1.6560

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8868 -78.8010 -85.4323 -0.7879 1.1071 -0.4965

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