GENERAL INFO

Title: 000074885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 4 F 17 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: -2090.19241953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0812 -0.9539 -0.1001 1.4453

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3819 -178.7741 -176.0800 0.6190 0.3068 0.1000

JOB |

Energies

Energy Value Units
SCF Done: -2090.19226734 Eh
Zero-point correction 0.145291 Eh
Thermal correction to Energy 0.174264 Eh
Thermal correction to Enthalpy 0.175209 Eh
Thermal correction to Gibbs Free Energy 0.082765 Eh
Sum of electronic and zero-point Energies -2090.046977 Eh
Sum of electronic and thermal Energies -2090.018003 Eh
Sum of electronic and thermal Enthalpies -2090.017059 Eh
Sum of electronic and thermal Free Energies -2090.109502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2307 -0.7512 0.0929 1.4448

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1153 -179.0904 -176.0879 1.7770 0.1627 -0.0110

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