GENERAL INFO

Title: 000165039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 O 1
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: -505.661874601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6568 0.0001 1.1869 2.9099

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9201 -74.2790 -74.3127 0.0005 6.0254 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -505.661873403 Eh
Zero-point correction 0.285935 Eh
Thermal correction to Energy 0.299101 Eh
Thermal correction to Enthalpy 0.300046 Eh
Thermal correction to Gibbs Free Energy 0.247390 Eh
Sum of electronic and zero-point Energies -505.375939 Eh
Sum of electronic and thermal Energies -505.362772 Eh
Sum of electronic and thermal Enthalpies -505.361828 Eh
Sum of electronic and thermal Free Energies -505.414483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6710 0.0000 1.1546 2.9099

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4202 -74.2790 -74.2119 -0.0001 5.9610 0.0000

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