GENERAL INFO

Title: 000198658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 19 Cl 1 O 2
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: -1496.88685252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8304 -0.4884 -1.7100 3.3427

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0492 -153.2146 -151.4130 -2.9434 5.9578 1.5431

JOB |

Energies

Energy Value Units
SCF Done: -1496.88681551 Eh
Zero-point correction 0.349876 Eh
Thermal correction to Energy 0.371892 Eh
Thermal correction to Enthalpy 0.372836 Eh
Thermal correction to Gibbs Free Energy 0.296251 Eh
Sum of electronic and zero-point Energies -1496.536939 Eh
Sum of electronic and thermal Energies -1496.514924 Eh
Sum of electronic and thermal Enthalpies -1496.513980 Eh
Sum of electronic and thermal Free Energies -1496.590564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7256 0.8367 1.7448 3.3427

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9729 -152.5732 -152.4709 1.8914 -6.3675 1.4933

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