GENERAL INFO

Title: 000295128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10Cl3NO
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: -2048.53529978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6176 -2.8793 -2.8691 4.3748

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6405 -131.5003 -130.6128 -8.9137 -11.7675 3.6169

JOB |

Energies

Energy Value Units
SCF Done: -2048.53529584 Eh
Zero-point correction 0.202963 Eh
Thermal correction to Energy 0.220525 Eh
Thermal correction to Enthalpy 0.221469 Eh
Thermal correction to Gibbs Free Energy 0.154360 Eh
Sum of electronic and zero-point Energies -2048.332332 Eh
Sum of electronic and thermal Energies -2048.314771 Eh
Sum of electronic and thermal Enthalpies -2048.313827 Eh
Sum of electronic and thermal Free Energies -2048.380936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9969 3.8498 0.5758 4.3750

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9995 -124.9941 -134.9858 -14.7791 -0.8034 -0.2890

Report data Creative Commons License
This HTML file Creative Commons License