GENERAL INFO

Title: 000213751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14I2N2O2
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: -709.447622433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2168 3.0070 -1.3511 3.9726

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7332 -133.8835 -135.7575 -5.7728 1.1632 4.1495

JOB |

Energies

Energy Value Units
SCF Done: -709.447665556 Eh
Zero-point correction 0.234942 Eh
Thermal correction to Energy 0.254699 Eh
Thermal correction to Enthalpy 0.255643 Eh
Thermal correction to Gibbs Free Energy 0.181215 Eh
Sum of electronic and zero-point Energies -709.212724 Eh
Sum of electronic and thermal Energies -709.192967 Eh
Sum of electronic and thermal Enthalpies -709.192023 Eh
Sum of electronic and thermal Free Energies -709.266450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9099 2.8516 2.6117 3.9725

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7760 -133.0207 -132.8413 2.6665 -2.0091 -0.6682

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