GENERAL INFO

Title: 000102648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81892
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: -506.885516798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5758 0.7418 0.9395 1.3284

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4425 -73.1354 -77.5343 -1.5718 0.4137 0.2172

JOB |

Energies

Energy Value Units
SCF Done: -506.885558889 Eh
Zero-point correction 0.308533 Eh
Thermal correction to Energy 0.322847 Eh
Thermal correction to Enthalpy 0.323791 Eh
Thermal correction to Gibbs Free Energy 0.268289 Eh
Sum of electronic and zero-point Energies -506.577026 Eh
Sum of electronic and thermal Energies -506.562712 Eh
Sum of electronic and thermal Enthalpies -506.561768 Eh
Sum of electronic and thermal Free Energies -506.617270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5445 0.7621 0.9420 1.3284

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5790 -73.0266 -77.5439 -1.3254 0.4258 0.2014

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