GENERAL INFO

Title: 000064845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 I 3 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: -985.770899825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0106 0.7078 -3.3388 3.9612

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4301 -178.7306 -185.6503 -22.1487 10.1617 2.4458

JOB |

Energies

Energy Value Units
SCF Done: -985.770884123 Eh
Zero-point correction 0.258304 Eh
Thermal correction to Energy 0.283186 Eh
Thermal correction to Enthalpy 0.284130 Eh
Thermal correction to Gibbs Free Energy 0.194087 Eh
Sum of electronic and zero-point Energies -985.512580 Eh
Sum of electronic and thermal Energies -985.487698 Eh
Sum of electronic and thermal Enthalpies -985.486754 Eh
Sum of electronic and thermal Free Energies -985.576797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1224 0.3884 3.3222 3.9614

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3814 -177.1933 -186.6728 20.8953 5.5100 -1.5935

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