GENERAL INFO

Title: 000186652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 16 Cl 1 N 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: -1437.59441873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6137 2.4731 1.6828 3.3988

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7447 -138.6416 -161.3679 -0.7764 -4.3106 1.9687

JOB |

Energies

Energy Value Units
SCF Done: -1437.59428949 Eh
Zero-point correction 0.322072 Eh
Thermal correction to Energy 0.342224 Eh
Thermal correction to Enthalpy 0.343168 Eh
Thermal correction to Gibbs Free Energy 0.271994 Eh
Sum of electronic and zero-point Energies -1437.272217 Eh
Sum of electronic and thermal Energies -1437.252066 Eh
Sum of electronic and thermal Enthalpies -1437.251122 Eh
Sum of electronic and thermal Free Energies -1437.322296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6765 -2.3321 -1.8173 3.3988

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4244 -139.3211 -160.4363 -0.2087 5.3666 2.5989

Report data Creative Commons License
This HTML file Creative Commons License