GENERAL INFO

Title: 000075699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 O 2
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: -620.121226548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7160 1.3705 1.5252 2.1719

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3200 -90.4271 -86.8965 -2.0047 -4.9475 -7.3559

JOB |

Energies

Energy Value Units
SCF Done: -620.121357795 Eh
Zero-point correction 0.317645 Eh
Thermal correction to Energy 0.333256 Eh
Thermal correction to Enthalpy 0.334200 Eh
Thermal correction to Gibbs Free Energy 0.274448 Eh
Sum of electronic and zero-point Energies -619.803713 Eh
Sum of electronic and thermal Energies -619.788102 Eh
Sum of electronic and thermal Enthalpies -619.787158 Eh
Sum of electronic and thermal Free Energies -619.846910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3849 -1.4082 1.6079 2.1718

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6747 -90.2998 -87.8432 0.9724 -1.9776 8.9420

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