GENERAL INFO

Title: 000255689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13ClO
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: -961.506580747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8172 2.2887 1.3321 4.6459

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6229 -76.4268 -89.1856 4.3902 7.6519 4.1224

JOB |

Energies

Energy Value Units
SCF Done: -961.506624702 Eh
Zero-point correction 0.209181 Eh
Thermal correction to Energy 0.222771 Eh
Thermal correction to Enthalpy 0.223715 Eh
Thermal correction to Gibbs Free Energy 0.167082 Eh
Sum of electronic and zero-point Energies -961.297443 Eh
Sum of electronic and thermal Energies -961.283854 Eh
Sum of electronic and thermal Enthalpies -961.282910 Eh
Sum of electronic and thermal Free Energies -961.339543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6619 -2.5825 -1.2246 4.6453

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8380 -78.8587 -86.3373 -3.3987 -7.5930 4.9511

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