GENERAL INFO

Title: 000197611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 F 1 I 1 N 4 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: -1056.24501289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8892 -0.6804 2.0156 2.8451

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7782 -141.9400 -140.3950 -7.5697 14.5261 -2.7020

JOB |

Energies

Energy Value Units
SCF Done: -1056.24493735 Eh
Zero-point correction 0.234751 Eh
Thermal correction to Energy 0.254802 Eh
Thermal correction to Enthalpy 0.255746 Eh
Thermal correction to Gibbs Free Energy 0.182792 Eh
Sum of electronic and zero-point Energies -1056.010186 Eh
Sum of electronic and thermal Energies -1055.990136 Eh
Sum of electronic and thermal Enthalpies -1055.989191 Eh
Sum of electronic and thermal Free Energies -1056.062146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2018 2.0492 -1.5658 2.8452

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2711 -143.5635 -143.4316 -7.4533 9.8618 0.0677

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