GENERAL INFO

Title: 000293330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14Cl4O
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: -2684.49175968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 1.3465 1.6215 2.1077

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.6128 -170.8779 -174.6454 0.0029 0.0529 -0.1957

JOB |

Energies

Energy Value Units
SCF Done: -2684.49167360 Eh
Zero-point correction 0.278398 Eh
Thermal correction to Energy 0.301436 Eh
Thermal correction to Enthalpy 0.302380 Eh
Thermal correction to Gibbs Free Energy 0.220519 Eh
Sum of electronic and zero-point Energies -2684.213276 Eh
Sum of electronic and thermal Energies -2684.190238 Eh
Sum of electronic and thermal Enthalpies -2684.189294 Eh
Sum of electronic and thermal Free Energies -2684.271154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -1.1061 1.7942 2.1077

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.6187 -170.3212 -174.7002 -0.0039 -0.0053 -0.7815

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