GENERAL INFO

Title: 000269452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O
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: -544.946805900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1925 1.2488 -1.1340 2.0658

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8266 -83.9216 -80.9833 -3.2027 1.6221 2.1945

JOB |

Energies

Energy Value Units
SCF Done: -544.946609606 Eh
Zero-point correction 0.317617 Eh
Thermal correction to Energy 0.330280 Eh
Thermal correction to Enthalpy 0.331224 Eh
Thermal correction to Gibbs Free Energy 0.277637 Eh
Sum of electronic and zero-point Energies -544.628993 Eh
Sum of electronic and thermal Energies -544.616330 Eh
Sum of electronic and thermal Enthalpies -544.615386 Eh
Sum of electronic and thermal Free Energies -544.668973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1722 1.0589 -1.3317 2.0661

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9780 -82.8697 -81.8797 -3.0782 2.1839 2.5097

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