GENERAL INFO

Title: 000079302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 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: -506.893775861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1877 1.3007 -0.8803 1.9691

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6035 -76.3935 -76.4197 6.7832 -4.0160 -0.6761

JOB |

Energies

Energy Value Units
SCF Done: -506.893739229 Eh
Zero-point correction 0.308633 Eh
Thermal correction to Energy 0.322866 Eh
Thermal correction to Enthalpy 0.323810 Eh
Thermal correction to Gibbs Free Energy 0.268399 Eh
Sum of electronic and zero-point Energies -506.585106 Eh
Sum of electronic and thermal Energies -506.570873 Eh
Sum of electronic and thermal Enthalpies -506.569929 Eh
Sum of electronic and thermal Free Energies -506.625340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1946 -1.3887 0.7220 1.9690

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7379 -76.3024 -76.4836 -7.2281 3.2055 -0.7355

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