GENERAL INFO

Title: 000027966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18185
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: -506.881170989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8606 -0.4245 -0.3719 1.9443

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3214 -77.6917 -76.3340 0.4751 2.1327 0.3638

JOB |

Energies

Energy Value Units
SCF Done: -506.881186221 Eh
Zero-point correction 0.310290 Eh
Thermal correction to Energy 0.323677 Eh
Thermal correction to Enthalpy 0.324622 Eh
Thermal correction to Gibbs Free Energy 0.272286 Eh
Sum of electronic and zero-point Energies -506.570896 Eh
Sum of electronic and thermal Energies -506.557509 Eh
Sum of electronic and thermal Enthalpies -506.556565 Eh
Sum of electronic and thermal Free Energies -506.608900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8616 0.3951 -0.3983 1.9443

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4215 -77.6901 -76.3501 0.5247 -2.0686 -0.3679

Report data Creative Commons License
This HTML file Creative Commons License