GENERAL INFO

Title: 000231710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H11Cl3O
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: -2222.77791164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2235 -0.8012 -0.6056 3.3764

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7320 -146.9894 -158.8697 -6.3037 3.4334 5.8131

JOB |

Energies

Energy Value Units
SCF Done: -2222.77791535 Eh
Zero-point correction 0.244675 Eh
Thermal correction to Energy 0.264466 Eh
Thermal correction to Enthalpy 0.265410 Eh
Thermal correction to Gibbs Free Energy 0.194154 Eh
Sum of electronic and zero-point Energies -2222.533240 Eh
Sum of electronic and thermal Energies -2222.513449 Eh
Sum of electronic and thermal Enthalpies -2222.512505 Eh
Sum of electronic and thermal Free Energies -2222.583761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2372 0.8363 -0.4683 3.3761

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4727 -146.4442 -158.4729 -7.0223 -2.3811 -5.7525

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