GENERAL INFO

Title: 000252612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5IO2
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: -431.086849344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8629 -0.6067 -0.0015 1.9592

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8058 -66.1871 -75.0536 2.6261 0.0054 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -431.086958243 Eh
Zero-point correction 0.101313 Eh
Thermal correction to Energy 0.109968 Eh
Thermal correction to Enthalpy 0.110912 Eh
Thermal correction to Gibbs Free Energy 0.065828 Eh
Sum of electronic and zero-point Energies -430.985645 Eh
Sum of electronic and thermal Energies -430.976990 Eh
Sum of electronic and thermal Enthalpies -430.976046 Eh
Sum of electronic and thermal Free Energies -431.021131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9419 -0.2634 0.0018 1.9596

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0799 -65.7895 -75.0538 -0.4972 0.0091 -0.0031

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