GENERAL INFO

Title: 000074989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 Cl 1 O 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: -1533.98740856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2643 -5.3040 -0.0050 6.2280

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9401 -163.3866 -161.4250 20.1868 -0.0380 -0.0315

JOB |

Energies

Energy Value Units
SCF Done: -1533.98734115 Eh
Zero-point correction 0.351165 Eh
Thermal correction to Energy 0.373331 Eh
Thermal correction to Enthalpy 0.374275 Eh
Thermal correction to Gibbs Free Energy 0.297407 Eh
Sum of electronic and zero-point Energies -1533.636176 Eh
Sum of electronic and thermal Energies -1533.614010 Eh
Sum of electronic and thermal Enthalpies -1533.613066 Eh
Sum of electronic and thermal Free Energies -1533.689935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1207 -5.3898 -0.0003 6.2280

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2246 -162.7130 -161.4239 -22.4190 0.0044 0.0060

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