GENERAL INFO

Title: 000092859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 I 2 N 1 O 4
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: -956.696138977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8038 -0.8214 -2.2874 3.7106

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8168 -148.7999 -156.4876 -15.5425 4.1628 0.6733

JOB |

Energies

Energy Value Units
SCF Done: -956.696122812 Eh
Zero-point correction 0.248711 Eh
Thermal correction to Energy 0.270353 Eh
Thermal correction to Enthalpy 0.271297 Eh
Thermal correction to Gibbs Free Energy 0.192303 Eh
Sum of electronic and zero-point Energies -956.447412 Eh
Sum of electronic and thermal Energies -956.425770 Eh
Sum of electronic and thermal Enthalpies -956.424826 Eh
Sum of electronic and thermal Free Energies -956.503820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7141 1.6091 1.9513 3.7098

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8710 -153.5315 -148.7115 12.2217 -8.6034 -3.3440

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