GENERAL INFO

Title: 000299602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4HCl3F4S
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: -2329.72902992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6366 0.7821 -1.0119 2.0770

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9277 -96.3417 -95.0937 -0.6832 -1.5839 -0.7840

JOB |

Energies

Energy Value Units
SCF Done: -2329.72902984 Eh
Zero-point correction 0.048691 Eh
Thermal correction to Energy 0.060901 Eh
Thermal correction to Enthalpy 0.061845 Eh
Thermal correction to Gibbs Free Energy 0.009455 Eh
Sum of electronic and zero-point Energies -2329.680339 Eh
Sum of electronic and thermal Energies -2329.668129 Eh
Sum of electronic and thermal Enthalpies -2329.667185 Eh
Sum of electronic and thermal Free Energies -2329.719575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6132 -0.8734 -0.9740 2.0770

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0716 -96.4540 -95.0534 -1.1525 1.3315 0.8690

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