GENERAL INFO

Title: 000075107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 Cl 3 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: -2338.34945420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1753 0.5101 -2.7691 2.8212

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4692 -187.1784 -158.9216 3.6489 3.0455 1.5675

JOB |

Energies

Energy Value Units
SCF Done: -2338.34943749 Eh
Zero-point correction 0.297706 Eh
Thermal correction to Energy 0.321029 Eh
Thermal correction to Enthalpy 0.321973 Eh
Thermal correction to Gibbs Free Energy 0.241888 Eh
Sum of electronic and zero-point Energies -2338.051731 Eh
Sum of electronic and thermal Energies -2338.028408 Eh
Sum of electronic and thermal Enthalpies -2338.027464 Eh
Sum of electronic and thermal Free Energies -2338.107550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1022 0.6176 2.7508 2.8211

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.0173 -182.9809 -157.7714 -0.6187 -0.5188 -2.1628

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