GENERAL INFO

Title: 000063654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 21 Cl 1 I 1 N 3 O 2
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: -1711.62795935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0371 -4.5729 -2.9649 6.2390

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.8059 -199.9157 -201.9074 -7.1606 5.5241 1.5712

JOB |

Energies

Energy Value Units
SCF Done: -1711.62801959 Eh
Zero-point correction 0.395642 Eh
Thermal correction to Energy 0.423959 Eh
Thermal correction to Enthalpy 0.424903 Eh
Thermal correction to Gibbs Free Energy 0.331689 Eh
Sum of electronic and zero-point Energies -1711.232377 Eh
Sum of electronic and thermal Energies -1711.204061 Eh
Sum of electronic and thermal Enthalpies -1711.203117 Eh
Sum of electronic and thermal Free Energies -1711.296330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3260 -4.8700 -2.0353 6.2387

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.3765 -197.7509 -201.9513 -0.3913 9.6612 2.9014

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