GENERAL INFO

Title: 000154182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Cl 3 N 2 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: -2025.56153563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7278 -1.3456 -2.8591 4.8869

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8721 -120.5031 -122.8607 -7.3134 -17.2270 -1.0564

JOB |

Energies

Energy Value Units
SCF Done: -2025.56156870 Eh
Zero-point correction 0.178638 Eh
Thermal correction to Energy 0.195894 Eh
Thermal correction to Enthalpy 0.196838 Eh
Thermal correction to Gibbs Free Energy 0.129957 Eh
Sum of electronic and zero-point Energies -2025.382930 Eh
Sum of electronic and thermal Energies -2025.365675 Eh
Sum of electronic and thermal Enthalpies -2025.364731 Eh
Sum of electronic and thermal Free Energies -2025.431612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6489 -0.7411 -3.1650 4.8868

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5192 -120.4123 -121.6803 -5.2260 -20.4548 -0.8186

Report data Creative Commons License
This HTML file Creative Commons License