GENERAL INFO

Title: 000045577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 Cl 3
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: -2230.89851405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2239 -3.4962 -1.3529 3.7555

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5335 -168.3888 -168.8207 3.5906 -1.0372 -8.1697

JOB |

Energies

Energy Value Units
SCF Done: -2230.89853352 Eh
Zero-point correction 0.388684 Eh
Thermal correction to Energy 0.411474 Eh
Thermal correction to Enthalpy 0.412418 Eh
Thermal correction to Gibbs Free Energy 0.336235 Eh
Sum of electronic and zero-point Energies -2230.509850 Eh
Sum of electronic and thermal Energies -2230.487059 Eh
Sum of electronic and thermal Enthalpies -2230.486115 Eh
Sum of electronic and thermal Free Energies -2230.562298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0480 -3.7545 0.0748 3.7555

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6371 -170.7698 -164.1413 -2.8124 -1.6411 5.2561

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