GENERAL INFO

Title: 000102728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 I 1 N 2 O 7
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: -1150.54526977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2978 2.3808 4.5817 8.1439

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0736 -162.3187 -147.7241 0.7595 12.0428 3.8285

JOB |

Energies

Energy Value Units
SCF Done: -1150.54502148 Eh
Zero-point correction 0.276949 Eh
Thermal correction to Energy 0.300822 Eh
Thermal correction to Enthalpy 0.301766 Eh
Thermal correction to Gibbs Free Energy 0.215892 Eh
Sum of electronic and zero-point Energies -1150.268072 Eh
Sum of electronic and thermal Energies -1150.244200 Eh
Sum of electronic and thermal Enthalpies -1150.243256 Eh
Sum of electronic and thermal Free Energies -1150.329130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4085 5.8479 1.6903 8.1429

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7196 -142.4390 -157.8001 6.7432 7.0008 10.8168

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