GENERAL INFO

Title: 000010361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 F 1 I 1 O 2
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: -530.260040512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4461 -2.0128 0.0000 2.4784

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0669 -73.7502 -78.4635 -7.4537 -0.0003 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -530.260009461 Eh
Zero-point correction 0.093700 Eh
Thermal correction to Energy 0.103518 Eh
Thermal correction to Enthalpy 0.104463 Eh
Thermal correction to Gibbs Free Energy 0.056145 Eh
Sum of electronic and zero-point Energies -530.166310 Eh
Sum of electronic and thermal Energies -530.156491 Eh
Sum of electronic and thermal Enthalpies -530.155547 Eh
Sum of electronic and thermal Free Energies -530.203864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1230 1.2810 0.0000 2.4796

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1333 -78.4786 -78.4631 7.9497 0.0005 0.0002

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