GENERAL INFO

Title: 000098035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24 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: -583.220760895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9790 -0.8605 -1.4598 2.6053

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1674 -89.1167 -80.0196 2.0503 8.5452 -1.0328

JOB |

Energies

Energy Value Units
SCF Done: -583.220809864 Eh
Zero-point correction 0.333023 Eh
Thermal correction to Energy 0.350755 Eh
Thermal correction to Enthalpy 0.351699 Eh
Thermal correction to Gibbs Free Energy 0.285459 Eh
Sum of electronic and zero-point Energies -582.887786 Eh
Sum of electronic and thermal Energies -582.870055 Eh
Sum of electronic and thermal Enthalpies -582.869111 Eh
Sum of electronic and thermal Free Energies -582.935351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9641 0.6871 1.5679 2.6054

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0267 -88.7501 -80.6253 -1.0304 -8.9508 -2.0934

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