GENERAL INFO

Title: 000132937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 I 1 N 2 O 1
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: -699.595042982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8751 -3.0965 -2.8584 4.3041

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8731 -104.4510 -117.2207 -4.8299 15.5508 -4.0165

JOB |

Energies

Energy Value Units
SCF Done: -699.595102689 Eh
Zero-point correction 0.254120 Eh
Thermal correction to Energy 0.271071 Eh
Thermal correction to Enthalpy 0.272015 Eh
Thermal correction to Gibbs Free Energy 0.202848 Eh
Sum of electronic and zero-point Energies -699.340982 Eh
Sum of electronic and thermal Energies -699.324032 Eh
Sum of electronic and thermal Enthalpies -699.323088 Eh
Sum of electronic and thermal Free Energies -699.392255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5947 3.3934 -2.5805 4.3044

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6152 -103.4983 -114.7664 10.0008 -17.5055 5.9159

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