GENERAL INFO

Title: 000110392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: -546.147870287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1733 -2.7159 -0.9524 2.8832

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3132 -88.3547 -83.2032 -0.2358 -0.9395 -1.8073

JOB |

Energies

Energy Value Units
SCF Done: -546.147798588 Eh
Zero-point correction 0.332864 Eh
Thermal correction to Energy 0.349488 Eh
Thermal correction to Enthalpy 0.350432 Eh
Thermal correction to Gibbs Free Energy 0.287085 Eh
Sum of electronic and zero-point Energies -545.814935 Eh
Sum of electronic and thermal Energies -545.798311 Eh
Sum of electronic and thermal Enthalpies -545.797367 Eh
Sum of electronic and thermal Free Energies -545.860714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2077 2.8718 0.1530 2.8834

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3195 -88.7784 -82.6144 0.3753 0.8550 -0.0587

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