GENERAL INFO

Title: 000237850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H10Cl2O2
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: -1837.30168800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7642 0.0017 0.0000 3.7642

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0052 -138.5173 -154.0290 -0.0040 0.0000 0.0056

JOB |

Energies

Energy Value Units
SCF Done: -1837.30168800 Eh
Zero-point correction 0.236840 Eh
Thermal correction to Energy 0.255015 Eh
Thermal correction to Enthalpy 0.255960 Eh
Thermal correction to Gibbs Free Energy 0.189894 Eh
Sum of electronic and zero-point Energies -1837.064848 Eh
Sum of electronic and thermal Energies -1837.046673 Eh
Sum of electronic and thermal Enthalpies -1837.045728 Eh
Sum of electronic and thermal Free Energies -1837.111794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7642 -0.0013 0.0000 3.7642

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1715 -138.5173 -154.0290 -0.0015 0.0000 -0.0007

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