GENERAL INFO

Title: 000102718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 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: -582.029774555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1544 -0.0064 -0.5330 0.5549

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0388 -80.4915 -83.5174 -0.7356 -4.2100 -3.9977

JOB |

Energies

Energy Value Units
SCF Done: -582.029717675 Eh
Zero-point correction 0.314002 Eh
Thermal correction to Energy 0.329392 Eh
Thermal correction to Enthalpy 0.330336 Eh
Thermal correction to Gibbs Free Energy 0.267195 Eh
Sum of electronic and zero-point Energies -581.715716 Eh
Sum of electronic and thermal Energies -581.700326 Eh
Sum of electronic and thermal Enthalpies -581.699382 Eh
Sum of electronic and thermal Free Energies -581.762523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1547 0.1962 0.4955 0.5549

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0771 -78.1452 -85.8513 -0.9196 -4.2447 1.7693

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