GENERAL INFO

Title: 000084937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -1971.40316080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7895 -0.0240 0.9988 2.9630

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7697 -122.9617 -113.5714 1.7176 -10.6678 0.9986

JOB |

Energies

Energy Value Units
SCF Done: -1971.40316446 Eh
Zero-point correction 0.184464 Eh
Thermal correction to Energy 0.200681 Eh
Thermal correction to Enthalpy 0.201625 Eh
Thermal correction to Gibbs Free Energy 0.137727 Eh
Sum of electronic and zero-point Energies -1971.218701 Eh
Sum of electronic and thermal Energies -1971.202483 Eh
Sum of electronic and thermal Enthalpies -1971.201539 Eh
Sum of electronic and thermal Free Energies -1971.265437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7737 -0.4917 -0.9174 2.9626

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3565 -118.1164 -118.0846 -8.3298 -7.1154 4.5517

Report data Creative Commons License
This HTML file Creative Commons License