GENERAL INFO

Title: 000265688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6INO
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: -373.166350619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2513 -3.2102 1.7106 4.2778

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3555 -67.7060 -67.8817 -0.7274 3.6972 -0.6079

JOB |

Energies

Energy Value Units
SCF Done: -373.166256389 Eh
Zero-point correction 0.108523 Eh
Thermal correction to Energy 0.117067 Eh
Thermal correction to Enthalpy 0.118012 Eh
Thermal correction to Gibbs Free Energy 0.072207 Eh
Sum of electronic and zero-point Energies -373.057733 Eh
Sum of electronic and thermal Energies -373.049189 Eh
Sum of electronic and thermal Enthalpies -373.048245 Eh
Sum of electronic and thermal Free Energies -373.094049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7063 -3.6990 2.0296 4.2779

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7294 -69.5912 -67.4948 5.6529 0.8481 1.5110

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