GENERAL INFO

Title: 000080177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 1 Cl 2 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: -1239.67041720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5487 -0.0024 2.3198 2.3838

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4448 -57.5907 -60.6570 -0.0022 1.7528 0.0133

JOB |

Energies

Energy Value Units
SCF Done: -1239.67041729 Eh
Zero-point correction 0.040249 Eh
Thermal correction to Energy 0.047623 Eh
Thermal correction to Enthalpy 0.048568 Eh
Thermal correction to Gibbs Free Energy 0.006597 Eh
Sum of electronic and zero-point Energies -1239.630168 Eh
Sum of electronic and thermal Energies -1239.622794 Eh
Sum of electronic and thermal Enthalpies -1239.621850 Eh
Sum of electronic and thermal Free Energies -1239.663821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5443 0.0038 -2.3208 2.3838

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7452 -57.5907 -60.9068 -0.0003 -0.3128 0.0164

Report data Creative Commons License
This HTML file Creative Commons License