GENERAL INFO

Title: 000124280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 F 4 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: -983.481751930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0904 -2.3948 1.3335 2.7426

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7951 -118.1650 -118.8233 13.9767 -3.7713 -5.7537

JOB |

Energies

Energy Value Units
SCF Done: -983.481698917 Eh
Zero-point correction 0.156096 Eh
Thermal correction to Energy 0.174035 Eh
Thermal correction to Enthalpy 0.174979 Eh
Thermal correction to Gibbs Free Energy 0.104390 Eh
Sum of electronic and zero-point Energies -983.325603 Eh
Sum of electronic and thermal Energies -983.307664 Eh
Sum of electronic and thermal Enthalpies -983.306720 Eh
Sum of electronic and thermal Free Energies -983.377309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5544 2.2344 1.4910 2.7428

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9206 -111.8315 -116.6150 9.5281 1.2364 8.8247

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