GENERAL INFO

Title: 000050313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32971
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: -944.753032038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4767 -2.0457 0.8955 7.8030

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1683 -118.2811 -123.1225 -10.8506 5.1631 -5.5748

JOB |

Energies

Energy Value Units
SCF Done: -944.753087065 Eh
Zero-point correction 0.195866 Eh
Thermal correction to Energy 0.213263 Eh
Thermal correction to Enthalpy 0.214207 Eh
Thermal correction to Gibbs Free Energy 0.148744 Eh
Sum of electronic and zero-point Energies -944.557221 Eh
Sum of electronic and thermal Energies -944.539824 Eh
Sum of electronic and thermal Enthalpies -944.538880 Eh
Sum of electronic and thermal Free Energies -944.604343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2289 -5.6437 1.3046 7.8035

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4736 -115.0577 -121.1955 -8.2426 3.4594 -8.2500

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