GENERAL INFO

Title: 000117306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89611
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: -506.863264832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6530 0.0155 1.7475 1.8656

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6777 -74.3171 -78.4140 -0.0340 -5.9360 6.1878

JOB |

Energies

Energy Value Units
SCF Done: -506.863261820 Eh
Zero-point correction 0.305804 Eh
Thermal correction to Energy 0.321987 Eh
Thermal correction to Enthalpy 0.322932 Eh
Thermal correction to Gibbs Free Energy 0.260902 Eh
Sum of electronic and zero-point Energies -506.557458 Eh
Sum of electronic and thermal Energies -506.541274 Eh
Sum of electronic and thermal Enthalpies -506.540330 Eh
Sum of electronic and thermal Free Energies -506.602360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6702 0.0262 1.7408 1.8656

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7550 -74.3281 -78.3238 -0.0837 -5.9830 6.0320

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