GENERAL INFO

Title: 000182992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 F 1 I 1 O 3
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: -991.891374137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9290 1.8578 -0.0095 5.2675

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7758 -132.2605 -148.2800 -11.7498 0.0621 -0.0227

JOB |

Energies

Energy Value Units
SCF Done: -991.891372993 Eh
Zero-point correction 0.268095 Eh
Thermal correction to Energy 0.286026 Eh
Thermal correction to Enthalpy 0.286970 Eh
Thermal correction to Gibbs Free Energy 0.218702 Eh
Sum of electronic and zero-point Energies -991.623278 Eh
Sum of electronic and thermal Energies -991.605347 Eh
Sum of electronic and thermal Enthalpies -991.604403 Eh
Sum of electronic and thermal Free Energies -991.672671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9325 -1.8484 0.0040 5.2675

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1301 -132.2078 -148.2799 15.0300 -0.0322 0.0282

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