GENERAL INFO

Title: 000182986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113615
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: -991.890826302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1503 -0.2062 0.0002 4.1554

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7326 -127.3537 -148.3230 0.5632 -0.0047 -0.0046

JOB |

Energies

Energy Value Units
SCF Done: -991.890824474 Eh
Zero-point correction 0.267967 Eh
Thermal correction to Energy 0.285931 Eh
Thermal correction to Enthalpy 0.286875 Eh
Thermal correction to Gibbs Free Energy 0.218271 Eh
Sum of electronic and zero-point Energies -991.622858 Eh
Sum of electronic and thermal Energies -991.604894 Eh
Sum of electronic and thermal Enthalpies -991.603950 Eh
Sum of electronic and thermal Free Energies -991.672553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1527 0.1555 -0.0003 4.1556

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6910 -127.3654 -148.3230 -1.4131 0.0040 0.0049

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