GENERAL INFO

Title: /DCM/ActiveCatalyst/DCM DCM
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451708
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: CH2Cl2
Calculation type: Geometry optimization Minimum
Method(s): RM06L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -959.707642676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0076 1.4246 -0.0000 1.7449

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0081 -33.0177 -31.6394 -0.2595 -0.0260 -0.0368

JOB |

Energies

Energy Value Units
SCF Done: -959.707642676 Eh
Zero-point correction 0.029310 Eh
Thermal correction to Energy 0.032863 Eh
Thermal correction to Enthalpy 0.033807 Eh
Thermal correction to Gibbs Free Energy 0.002525 Eh
Sum of electronic and zero-point Energies -959.678332 Eh
Sum of electronic and thermal Energies -959.674780 Eh
Sum of electronic and thermal Enthalpies -959.673836 Eh
Sum of electronic and thermal Free Energies -959.705118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0076 1.4246 -0.0000 1.7449

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0081 -33.0177 -31.6394 -0.2595 -0.0260 -0.0368

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