GENERAL INFO

Title: 000249692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12Cl2
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: -1688.23492389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8315 -0.7088 -0.7719 3.0192

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3459 -128.1040 -144.3141 -5.8297 -3.6186 5.1266

JOB |

Energies

Energy Value Units
SCF Done: -1688.23489990 Eh
Zero-point correction 0.250322 Eh
Thermal correction to Energy 0.267685 Eh
Thermal correction to Enthalpy 0.268630 Eh
Thermal correction to Gibbs Free Energy 0.203440 Eh
Sum of electronic and zero-point Energies -1687.984578 Eh
Sum of electronic and thermal Energies -1687.967214 Eh
Sum of electronic and thermal Enthalpies -1687.966270 Eh
Sum of electronic and thermal Free Energies -1688.031460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9373 0.3443 -0.6066 3.0190

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6646 -124.7512 -145.9107 -2.0612 1.4548 -0.2714

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