GENERAL INFO

Title: 000208001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 21 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: -1498.09180698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3359 -0.5109 -3.3006 5.4731

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4181 -155.3514 -146.8013 6.0282 -11.4771 -7.4789

JOB |

Energies

Energy Value Units
SCF Done: -1498.09182246 Eh
Zero-point correction 0.372138 Eh
Thermal correction to Energy 0.396024 Eh
Thermal correction to Enthalpy 0.396968 Eh
Thermal correction to Gibbs Free Energy 0.315331 Eh
Sum of electronic and zero-point Energies -1497.719684 Eh
Sum of electronic and thermal Energies -1497.695798 Eh
Sum of electronic and thermal Enthalpies -1497.694854 Eh
Sum of electronic and thermal Free Energies -1497.776491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1056 -0.1484 -3.6164 5.4732

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4116 -154.6136 -145.3848 3.7085 -9.9075 -8.6280

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