GENERAL INFO

Title: CFCl3_NR
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250879
Program: Gaussian 16 ES64L-G16RevC.01
Author: Castro, Abril C.
Formula: CCl3F
Calculation type: Single point Structure
Method(s): RPBEPBE RPBE1PBE

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1517.97527503 Eh

Energy Value Units
HF -1517.975275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0002 -0.3176 0.3176

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9506 -46.9508 -48.8968 0.0001 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1518.06857698 Eh

Energy Value Units
HF -1518.068577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0001 -0.3645 0.3645

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7049 -46.7054 -48.7978 -0.0000 -0.0000 -0.0000

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