GENERAL INFO

Title: 000087287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 Cl 1 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: -966.288879046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8763 -1.1991 0.1062 4.0589

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5591 -92.9245 -86.7770 -4.8728 0.7472 0.3600

JOB |

Energies

Energy Value Units
SCF Done: -966.288894675 Eh
Zero-point correction 0.297607 Eh
Thermal correction to Energy 0.314735 Eh
Thermal correction to Enthalpy 0.315680 Eh
Thermal correction to Gibbs Free Energy 0.249563 Eh
Sum of electronic and zero-point Energies -965.991288 Eh
Sum of electronic and thermal Energies -965.974159 Eh
Sum of electronic and thermal Enthalpies -965.973215 Eh
Sum of electronic and thermal Free Energies -966.039332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8402 -1.3143 0.0177 4.0589

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1444 -93.4821 -86.7501 -5.6643 0.0882 0.0073

Report data Creative Commons License
This HTML file Creative Commons License