GENERAL INFO

Title: 000097881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 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: -660.562472528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4571 0.2893 1.6498 2.2200

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9407 -91.5752 -99.0459 -6.3833 -7.5231 -1.5071

JOB |

Energies

Energy Value Units
SCF Done: -660.562353754 Eh
Zero-point correction 0.366167 Eh
Thermal correction to Energy 0.385027 Eh
Thermal correction to Enthalpy 0.385972 Eh
Thermal correction to Gibbs Free Energy 0.317531 Eh
Sum of electronic and zero-point Energies -660.196187 Eh
Sum of electronic and thermal Energies -660.177326 Eh
Sum of electronic and thermal Enthalpies -660.176382 Eh
Sum of electronic and thermal Free Energies -660.244823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4044 -0.2738 -1.6975 2.2201

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4920 -87.7000 -99.4827 2.0719 -7.5058 -1.2200

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