GENERAL INFO

Title: 000100836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -543.663524536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9044 1.7147 0.7778 2.0888

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3699 -84.5280 -76.1679 17.4956 8.2923 -1.9975

JOB |

Energies

Energy Value Units
SCF Done: -543.663517334 Eh
Zero-point correction 0.287876 Eh
Thermal correction to Energy 0.303998 Eh
Thermal correction to Enthalpy 0.304942 Eh
Thermal correction to Gibbs Free Energy 0.241488 Eh
Sum of electronic and zero-point Energies -543.375641 Eh
Sum of electronic and thermal Energies -543.359520 Eh
Sum of electronic and thermal Enthalpies -543.358575 Eh
Sum of electronic and thermal Free Energies -543.422029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8908 1.7179 0.7863 2.0888

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8063 -84.5488 -76.2959 17.1796 8.2167 -2.1353

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