GENERAL INFO

Title: 000258770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13I2NO3
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: -729.342132469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5488 2.3523 -1.4517 2.8182

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3188 -116.7982 -128.7540 0.5128 -6.1581 4.4213

JOB |

Energies

Energy Value Units
SCF Done: -729.342121280 Eh
Zero-point correction 0.222202 Eh
Thermal correction to Energy 0.240582 Eh
Thermal correction to Enthalpy 0.241526 Eh
Thermal correction to Gibbs Free Energy 0.171585 Eh
Sum of electronic and zero-point Energies -729.119919 Eh
Sum of electronic and thermal Energies -729.101539 Eh
Sum of electronic and thermal Enthalpies -729.100595 Eh
Sum of electronic and thermal Free Energies -729.170536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8613 -2.6822 0.0605 2.8178

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1168 -125.1820 -122.0843 -2.8251 0.9153 9.3613

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