GENERAL INFO

Title: 000091978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -581.795763333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3597 0.6686 -1.0292 1.8317

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4757 -80.1029 -88.5969 -0.6532 2.7920 -3.2114

JOB |

Energies

Energy Value Units
SCF Done: -581.795744256 Eh
Zero-point correction 0.297344 Eh
Thermal correction to Energy 0.312741 Eh
Thermal correction to Enthalpy 0.313685 Eh
Thermal correction to Gibbs Free Energy 0.252293 Eh
Sum of electronic and zero-point Energies -581.498401 Eh
Sum of electronic and thermal Energies -581.483003 Eh
Sum of electronic and thermal Enthalpies -581.482059 Eh
Sum of electronic and thermal Free Energies -581.543451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3166 -0.6934 1.0684 1.8318

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8567 -80.1267 -88.9024 0.9886 -2.8749 -3.0286

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