GENERAL INFO

Title: 000147068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 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: -966.218337649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3422 3.3633 -1.6025 3.7413

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4471 -155.7064 -144.7950 -3.7641 -12.0410 -5.6143

JOB |

Energies

Energy Value Units
SCF Done: -966.218327164 Eh
Zero-point correction 0.308417 Eh
Thermal correction to Energy 0.330370 Eh
Thermal correction to Enthalpy 0.331314 Eh
Thermal correction to Gibbs Free Energy 0.254628 Eh
Sum of electronic and zero-point Energies -965.909911 Eh
Sum of electronic and thermal Energies -965.887957 Eh
Sum of electronic and thermal Enthalpies -965.887013 Eh
Sum of electronic and thermal Free Energies -965.963699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3211 -2.9271 1.9195 3.7413

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6396 -150.5105 -138.9316 16.5712 11.8328 1.8473

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