GENERAL INFO

Title: 000124297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 F 1 I 1 N 2 O 5
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: -944.747182372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7288 1.1252 2.2924 9.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9964 -120.9129 -123.9058 -3.8160 7.6333 -1.8372

JOB |

Energies

Energy Value Units
SCF Done: -944.747076948 Eh
Zero-point correction 0.195068 Eh
Thermal correction to Energy 0.213015 Eh
Thermal correction to Enthalpy 0.213959 Eh
Thermal correction to Gibbs Free Energy 0.144238 Eh
Sum of electronic and zero-point Energies -944.552009 Eh
Sum of electronic and thermal Energies -944.534062 Eh
Sum of electronic and thermal Enthalpies -944.533118 Eh
Sum of electronic and thermal Free Energies -944.602839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7585 -1.7492 -1.7151 9.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8988 -120.1132 -123.3161 3.5464 8.5649 4.0514

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