GENERAL INFO

Title: 000130062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 Cl 1 I 1 N 2 O 1
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: -1271.96436987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2042 2.8982 0.6706 2.9818

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1872 -165.9142 -137.0606 8.0704 8.8557 -4.7674

JOB |

Energies

Energy Value Units
SCF Done: -1271.96435175 Eh
Zero-point correction 0.239717 Eh
Thermal correction to Energy 0.258313 Eh
Thermal correction to Enthalpy 0.259257 Eh
Thermal correction to Gibbs Free Energy 0.190694 Eh
Sum of electronic and zero-point Energies -1271.724635 Eh
Sum of electronic and thermal Energies -1271.706039 Eh
Sum of electronic and thermal Enthalpies -1271.705095 Eh
Sum of electronic and thermal Free Energies -1271.773657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3647 2.9578 0.1031 2.9819

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5957 -167.2275 -133.1939 12.1785 9.8488 1.0030

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