GENERAL INFO

Title: 000033977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 F 7 I 1
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: -823.863661499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6776 -0.6156 0.0144 1.7870

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6975 -76.1174 -76.9708 -3.5727 0.0634 -0.0190

JOB |

Energies

Energy Value Units
SCF Done: -823.863616690 Eh
Zero-point correction 0.033901 Eh
Thermal correction to Energy 0.045150 Eh
Thermal correction to Enthalpy 0.046094 Eh
Thermal correction to Gibbs Free Energy -0.006733 Eh
Sum of electronic and zero-point Energies -823.829715 Eh
Sum of electronic and thermal Energies -823.818467 Eh
Sum of electronic and thermal Enthalpies -823.817522 Eh
Sum of electronic and thermal Free Energies -823.870350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7547 -0.3391 0.0091 1.7872

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5148 -77.0767 -76.9715 -1.5793 0.0218 -0.0042

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