GENERAL INFO

Title: 000175129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107202
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: -544.962845526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4388 -1.6421 -0.9693 1.9567

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3877 -86.8333 -78.3210 -5.9129 -3.8294 -2.5712

JOB |

Energies

Energy Value Units
SCF Done: -544.962849316 Eh
Zero-point correction 0.317796 Eh
Thermal correction to Energy 0.330981 Eh
Thermal correction to Enthalpy 0.331925 Eh
Thermal correction to Gibbs Free Energy 0.279147 Eh
Sum of electronic and zero-point Energies -544.645053 Eh
Sum of electronic and thermal Energies -544.631869 Eh
Sum of electronic and thermal Enthalpies -544.630925 Eh
Sum of electronic and thermal Free Energies -544.683703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4253 1.6311 -0.9936 1.9566

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2429 -86.7708 -78.5217 -5.7575 3.9450 2.7757

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