GENERAL INFO

Title: 000212260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12I2N2O2
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: -670.203714144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8390 3.1765 0.8282 3.7627

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6143 -125.1301 -125.5408 -3.1659 2.7671 -3.1465

JOB |

Energies

Energy Value Units
SCF Done: -670.203672463 Eh
Zero-point correction 0.206227 Eh
Thermal correction to Energy 0.224567 Eh
Thermal correction to Enthalpy 0.225511 Eh
Thermal correction to Gibbs Free Energy 0.156027 Eh
Sum of electronic and zero-point Energies -669.997445 Eh
Sum of electronic and thermal Energies -669.979105 Eh
Sum of electronic and thermal Enthalpies -669.978161 Eh
Sum of electronic and thermal Free Energies -670.047646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2277 2.7014 2.6110 3.7639

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9511 -126.1029 -124.4001 -1.1165 3.7267 -0.5030

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