GENERAL INFO

Title: 000056287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 I 1 N 2 O 3
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: -847.552372081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3496 0.3467 0.0263 0.4931

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8250 -131.2123 -128.5186 -3.9116 -1.7286 -6.0371

JOB |

Energies

Energy Value Units
SCF Done: -847.552265102 Eh
Zero-point correction 0.217637 Eh
Thermal correction to Energy 0.235161 Eh
Thermal correction to Enthalpy 0.236105 Eh
Thermal correction to Gibbs Free Energy 0.169102 Eh
Sum of electronic and zero-point Energies -847.334628 Eh
Sum of electronic and thermal Energies -847.317104 Eh
Sum of electronic and thermal Enthalpies -847.316160 Eh
Sum of electronic and thermal Free Energies -847.383163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3766 -0.3179 0.0033 0.4929

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1593 -132.7609 -127.5659 -4.0689 0.9956 5.7735

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