GENERAL INFO

Title: 000252716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16Cl2O3
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: -1877.99653828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3544 1.7445 -4.7187 7.3470

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2952 -145.2236 -156.9337 5.0562 10.2172 9.8038

JOB |

Energies

Energy Value Units
SCF Done: -1877.99661079 Eh
Zero-point correction 0.297496 Eh
Thermal correction to Energy 0.320496 Eh
Thermal correction to Enthalpy 0.321440 Eh
Thermal correction to Gibbs Free Energy 0.243122 Eh
Sum of electronic and zero-point Energies -1877.699115 Eh
Sum of electronic and thermal Energies -1877.676115 Eh
Sum of electronic and thermal Enthalpies -1877.675170 Eh
Sum of electronic and thermal Free Energies -1877.753489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4714 -3.6324 3.2914 7.3460

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8610 -146.0180 -156.7376 -10.1545 0.9345 8.3455

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