GENERAL INFO

Title: 000050312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 F 1 I 1 N 3 O 4
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: -924.878281358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7161 -5.9764 1.1320 6.6615

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1295 -125.9669 -125.0952 5.2565 1.5306 -8.2169

JOB |

Energies

Energy Value Units
SCF Done: -924.878347619 Eh
Zero-point correction 0.207392 Eh
Thermal correction to Energy 0.225216 Eh
Thermal correction to Enthalpy 0.226160 Eh
Thermal correction to Gibbs Free Energy 0.159760 Eh
Sum of electronic and zero-point Energies -924.670956 Eh
Sum of electronic and thermal Energies -924.653131 Eh
Sum of electronic and thermal Enthalpies -924.652187 Eh
Sum of electronic and thermal Free Energies -924.718587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7095 -6.2825 2.0983 6.6616

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7534 -126.6019 -122.6136 -23.5338 -1.0187 -6.0434

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