GENERAL INFO

Title: 000076400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 Cl 3 N 1 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: -1699.03846071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0607 0.9089 -0.0066 0.9110

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7801 -74.7908 -68.4401 -0.0122 0.0349 0.0228

JOB |

Energies

Energy Value Units
SCF Done: -1699.03849516 Eh
Zero-point correction 0.029965 Eh
Thermal correction to Energy 0.039493 Eh
Thermal correction to Enthalpy 0.040438 Eh
Thermal correction to Gibbs Free Energy -0.007314 Eh
Sum of electronic and zero-point Energies -1699.008530 Eh
Sum of electronic and thermal Energies -1698.999002 Eh
Sum of electronic and thermal Enthalpies -1698.998058 Eh
Sum of electronic and thermal Free Energies -1699.045809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1491 -0.8985 -0.0028 0.9108

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6123 -75.1091 -68.4398 0.4724 -0.0022 0.0019

Report data Creative Commons License
This HTML file Creative Commons License