GENERAL INFO

Title: 000136412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 I 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: -396.165709573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0657 0.5387 0.0000 2.1347

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2811 -68.5704 -84.6361 -1.4923 -0.0001 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -396.165865269 Eh
Zero-point correction 0.134674 Eh
Thermal correction to Energy 0.143269 Eh
Thermal correction to Enthalpy 0.144213 Eh
Thermal correction to Gibbs Free Energy 0.099196 Eh
Sum of electronic and zero-point Energies -396.031191 Eh
Sum of electronic and thermal Energies -396.022597 Eh
Sum of electronic and thermal Enthalpies -396.021652 Eh
Sum of electronic and thermal Free Energies -396.066669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1175 0.2669 0.0000 2.1343

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7355 -68.2425 -84.6355 -0.0682 -0.0003 0.0003

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