GENERAL INFO

Title: 000001213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1051
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: -544.958607870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3713 -1.0630 1.5917 1.9497

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6796 -82.6850 -85.9834 -1.9466 -0.6348 2.7223

JOB |

Energies

Energy Value Units
SCF Done: -544.958587144 Eh
Zero-point correction 0.317179 Eh
Thermal correction to Energy 0.330355 Eh
Thermal correction to Enthalpy 0.331300 Eh
Thermal correction to Gibbs Free Energy 0.280088 Eh
Sum of electronic and zero-point Energies -544.641408 Eh
Sum of electronic and thermal Energies -544.628232 Eh
Sum of electronic and thermal Enthalpies -544.627288 Eh
Sum of electronic and thermal Free Energies -544.678499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3606 -1.0192 -1.6224 1.9496

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7877 -82.4200 -86.1085 1.9949 -0.5780 -2.6240

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