GENERAL INFO

Title: /AB-DB Riminofenazines - Clofazimine 0 Riminofenazines - Clofazimine 0 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500130
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C27H22Cl2N4
Calculation type: Geometry optimization Minimum
Method(s): B3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2181.57742410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2716 1.1657 -0.0431 6.3791

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.8996 -199.0460 -198.6331 14.8612 1.9592 4.1679

JOB |

Energies

Energy Value Units
SCF Done: -2181.57742410 Eh
Zero-point correction 0.429654 Eh
Thermal correction to Energy 0.457816 Eh
Thermal correction to Enthalpy 0.458761 Eh
Thermal correction to Gibbs Free Energy 0.367557 Eh
Sum of electronic and zero-point Energies -2181.147770 Eh
Sum of electronic and thermal Energies -2181.119608 Eh
Sum of electronic and thermal Enthalpies -2181.118663 Eh
Sum of electronic and thermal Free Energies -2181.209867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2716 1.1658 -0.0431 6.3791

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.8995 -199.0460 -198.6331 14.8612 1.9592 4.1679

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