GENERAL INFO

Title: SM2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305594
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William
Formula: C6H5I
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
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: -528.929926957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9899 0.0000 0.0000 1.9899

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6187 -55.8913 -65.8705 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -528.929926957 Eh
Zero-point correction 0.090751 Eh
Thermal correction to Energy 0.096585 Eh
Thermal correction to Enthalpy 0.097530 Eh
Thermal correction to Gibbs Free Energy 0.059053 Eh
Sum of electronic and zero-point Energies -528.839176 Eh
Sum of electronic and thermal Energies -528.833342 Eh
Sum of electronic and thermal Enthalpies -528.832397 Eh
Sum of electronic and thermal Free Energies -528.870874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9899 0.0000 0.0000 1.9899

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6187 -55.8913 -65.8705 0.0000 0.0000 0.0000

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