GENERAL INFO

Title: 000288654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20O
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: -581.807229343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9474 -1.0979 -1.4507 5.2713

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7614 -82.5983 -85.9712 6.3629 3.8896 -0.6101

JOB |

Energies

Energy Value Units
SCF Done: -581.807227549 Eh
Zero-point correction 0.299353 Eh
Thermal correction to Energy 0.313293 Eh
Thermal correction to Enthalpy 0.314237 Eh
Thermal correction to Gibbs Free Energy 0.260213 Eh
Sum of electronic and zero-point Energies -581.507875 Eh
Sum of electronic and thermal Energies -581.493934 Eh
Sum of electronic and thermal Enthalpies -581.492990 Eh
Sum of electronic and thermal Free Energies -581.547014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9172 -1.1476 1.5135 5.2713

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4103 -82.8006 -86.0902 -6.8631 4.2934 0.8156

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