GENERAL INFO

Title: 000043195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 I 1 O 4
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: -738.352039829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2528 -0.3131 -0.9168 3.3940

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8720 -104.8126 -107.6581 -8.0578 -16.0871 2.5128

JOB |

Energies

Energy Value Units
SCF Done: -738.352028322 Eh
Zero-point correction 0.220619 Eh
Thermal correction to Energy 0.236840 Eh
Thermal correction to Enthalpy 0.237784 Eh
Thermal correction to Gibbs Free Energy 0.171873 Eh
Sum of electronic and zero-point Energies -738.131410 Eh
Sum of electronic and thermal Energies -738.115188 Eh
Sum of electronic and thermal Enthalpies -738.114244 Eh
Sum of electronic and thermal Free Energies -738.180155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1258 -1.1871 -0.5807 3.3937

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2098 -99.6533 -109.4442 -16.6609 -10.1505 0.8172

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