GENERAL INFO

Title: 000208327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 I 1 N 2 O 2
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: -734.344233639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6322 2.9758 0.6159 4.7357

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8438 -122.1726 -111.3692 -8.4592 -1.3809 -7.4827

JOB |

Energies

Energy Value Units
SCF Done: -734.344235126 Eh
Zero-point correction 0.207022 Eh
Thermal correction to Energy 0.222249 Eh
Thermal correction to Enthalpy 0.223193 Eh
Thermal correction to Gibbs Free Energy 0.162138 Eh
Sum of electronic and zero-point Energies -734.137213 Eh
Sum of electronic and thermal Energies -734.121987 Eh
Sum of electronic and thermal Enthalpies -734.121042 Eh
Sum of electronic and thermal Free Energies -734.182097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1320 4.2247 -0.1850 4.7357

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1653 -109.0170 -109.0308 15.9031 -2.3779 3.8048

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