GENERAL INFO

Title: 000260777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12Cl2O4
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: -1988.82707417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0047 1.3767 0.0004 1.3767

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4923 -151.5276 -160.8380 0.0437 2.0038 -0.0108

JOB |

Energies

Energy Value Units
SCF Done: -1988.82708299 Eh
Zero-point correction 0.264038 Eh
Thermal correction to Energy 0.286616 Eh
Thermal correction to Enthalpy 0.287560 Eh
Thermal correction to Gibbs Free Energy 0.207281 Eh
Sum of electronic and zero-point Energies -1988.563045 Eh
Sum of electronic and thermal Energies -1988.540467 Eh
Sum of electronic and thermal Enthalpies -1988.539523 Eh
Sum of electronic and thermal Free Energies -1988.619802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3764 -0.0045 -0.0006 1.3764

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3265 -159.6504 -161.6751 -0.0190 -0.0009 -1.7383

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