GENERAL INFO

Title: 000014321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Cl 1 N 3
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: -934.452919257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6414 0.4968 0.3040 3.6877

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2925 -76.2361 -80.5337 -1.5946 -4.0288 4.4347

JOB |

Energies

Energy Value Units
SCF Done: -934.452919895 Eh
Zero-point correction 0.171458 Eh
Thermal correction to Energy 0.183431 Eh
Thermal correction to Enthalpy 0.184375 Eh
Thermal correction to Gibbs Free Energy 0.132418 Eh
Sum of electronic and zero-point Energies -934.281462 Eh
Sum of electronic and thermal Energies -934.269489 Eh
Sum of electronic and thermal Enthalpies -934.268545 Eh
Sum of electronic and thermal Free Energies -934.320502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6849 0.1310 -0.0427 3.6874

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0337 -71.3790 -83.3033 6.6800 0.7582 -0.8160

Report data Creative Commons License
This HTML file Creative Commons License