GENERAL INFO

Title: 000212154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18I2N2O2
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: -787.950860179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1530 0.5212 2.8094 3.0812

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1553 -148.4337 -147.6067 -7.2967 3.1450 -3.5422

JOB |

Energies

Energy Value Units
SCF Done: -787.950829321 Eh
Zero-point correction 0.289757 Eh
Thermal correction to Energy 0.311280 Eh
Thermal correction to Enthalpy 0.312224 Eh
Thermal correction to Gibbs Free Energy 0.234225 Eh
Sum of electronic and zero-point Energies -787.661072 Eh
Sum of electronic and thermal Energies -787.639550 Eh
Sum of electronic and thermal Enthalpies -787.638606 Eh
Sum of electronic and thermal Free Energies -787.716604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4040 2.0370 2.2770 3.0818

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2179 -146.4001 -145.6778 -5.5527 7.3919 0.6849

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