GENERAL INFO

Title: 000136397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 F 2 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: -288.841116607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8234 2.5953 0.0001 2.7228

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5545 -42.6392 -45.6646 1.6082 0.0005 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -288.841107337 Eh
Zero-point correction 0.047929 Eh
Thermal correction to Energy 0.053714 Eh
Thermal correction to Enthalpy 0.054658 Eh
Thermal correction to Gibbs Free Energy 0.016904 Eh
Sum of electronic and zero-point Energies -288.793178 Eh
Sum of electronic and thermal Energies -288.787394 Eh
Sum of electronic and thermal Enthalpies -288.786450 Eh
Sum of electronic and thermal Free Energies -288.824203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6266 2.6497 0.0001 2.7228

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4702 -42.5887 -45.6644 4.5486 0.0006 0.0009

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