GENERAL INFO

Title: 000076467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 I 1 N 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: -334.857605201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1536 0.0001 0.0011 3.1536

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8667 -57.4008 -69.3859 -0.0010 -0.0053 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -334.857605201 Eh
Zero-point correction 0.086724 Eh
Thermal correction to Energy 0.094550 Eh
Thermal correction to Enthalpy 0.095495 Eh
Thermal correction to Gibbs Free Energy 0.052083 Eh
Sum of electronic and zero-point Energies -334.770882 Eh
Sum of electronic and thermal Energies -334.763055 Eh
Sum of electronic and thermal Enthalpies -334.762111 Eh
Sum of electronic and thermal Free Energies -334.805522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1536 0.0001 0.0011 3.1536

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6992 -57.4008 -69.3859 0.0005 0.0063 -0.0001

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