GENERAL INFO

Title: 000226937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H26O2
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: -660.557816612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0947 0.5263 1.6012 2.0097

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0143 -94.3334 -100.2583 -1.7054 -6.4714 -2.9165

JOB |

Energies

Energy Value Units
SCF Done: -660.557818981 Eh
Zero-point correction 0.366258 Eh
Thermal correction to Energy 0.385415 Eh
Thermal correction to Enthalpy 0.386359 Eh
Thermal correction to Gibbs Free Energy 0.316484 Eh
Sum of electronic and zero-point Energies -660.191561 Eh
Sum of electronic and thermal Energies -660.172404 Eh
Sum of electronic and thermal Enthalpies -660.171460 Eh
Sum of electronic and thermal Free Energies -660.241335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0863 0.5546 -1.5974 2.0098

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0619 -94.4662 -100.2315 1.8525 -6.4808 3.0739

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