GENERAL INFO

Title: 000191550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 I 2 N 1 O 5
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: -954.532831694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6323 -1.5785 0.4813 3.1068

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3259 -158.1898 -155.7225 11.3555 -0.5555 -3.3751

JOB |

Energies

Energy Value Units
SCF Done: -954.532813037 Eh
Zero-point correction 0.219093 Eh
Thermal correction to Energy 0.240450 Eh
Thermal correction to Enthalpy 0.241394 Eh
Thermal correction to Gibbs Free Energy 0.160743 Eh
Sum of electronic and zero-point Energies -954.313720 Eh
Sum of electronic and thermal Energies -954.292363 Eh
Sum of electronic and thermal Enthalpies -954.291419 Eh
Sum of electronic and thermal Free Energies -954.372070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6107 -1.6803 0.1067 3.1066

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7487 -157.2864 -156.9079 7.1434 0.1606 -4.1903

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