GENERAL INFO

Title: 000140312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72820
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: -544.943480860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2567 0.7253 1.2449 1.4635

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3452 -78.4049 -83.9544 -1.6289 -0.4562 0.4192

JOB |

Energies

Energy Value Units
SCF Done: -544.943515958 Eh
Zero-point correction 0.317432 Eh
Thermal correction to Energy 0.330627 Eh
Thermal correction to Enthalpy 0.331571 Eh
Thermal correction to Gibbs Free Energy 0.279674 Eh
Sum of electronic and zero-point Energies -544.626084 Eh
Sum of electronic and thermal Energies -544.612889 Eh
Sum of electronic and thermal Enthalpies -544.611945 Eh
Sum of electronic and thermal Free Energies -544.663842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1476 0.6845 -1.2852 1.4636

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7407 -79.1148 -83.9013 1.9815 -0.6703 -0.6066

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