GENERAL INFO

Title: 000007004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3176
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: -396.164357789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1377 1.5724 0.0001 1.9408

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0150 -70.3065 -84.6379 -3.2533 0.0000 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -396.164356829 Eh
Zero-point correction 0.134679 Eh
Thermal correction to Energy 0.143258 Eh
Thermal correction to Enthalpy 0.144202 Eh
Thermal correction to Gibbs Free Energy 0.099313 Eh
Sum of electronic and zero-point Energies -396.029678 Eh
Sum of electronic and thermal Energies -396.021099 Eh
Sum of electronic and thermal Enthalpies -396.020155 Eh
Sum of electronic and thermal Free Energies -396.065044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8736 0.5053 0.0001 1.9405

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3804 -66.8222 -84.6377 0.1934 0.0011 0.0008

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