GENERAL INFO

Title: /carbene-BCB CCl2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330993
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: CCl2
Calculation type: Geometry optimization Minimum
Method(s): M062X
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 C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -958.024330677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -1.4375 1.4375

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3413 -28.7518 -33.2736 -0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -958.024330677 Eh
Zero-point correction 0.004342 Eh
Thermal correction to Energy 0.007704 Eh
Thermal correction to Enthalpy 0.008648 Eh
Thermal correction to Gibbs Free Energy -0.021329 Eh
Sum of electronic and zero-point Energies -958.019989 Eh
Sum of electronic and thermal Energies -958.016627 Eh
Sum of electronic and thermal Enthalpies -958.015682 Eh
Sum of electronic and thermal Free Energies -958.045659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -1.4375 1.4375

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3413 -28.7518 -33.2736 -0.0000 -0.0000 0.0000

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