GENERAL INFO

Title: 000032884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 1
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: -769.800312258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2819 0.0320 -0.0432 2.2825

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7335 -53.9054 -63.7812 2.1490 -0.0103 0.0297

JOB |

Energies

Energy Value Units
SCF Done: -769.800323387 Eh
Zero-point correction 0.143617 Eh
Thermal correction to Energy 0.151824 Eh
Thermal correction to Enthalpy 0.152768 Eh
Thermal correction to Gibbs Free Energy 0.110562 Eh
Sum of electronic and zero-point Energies -769.656707 Eh
Sum of electronic and thermal Energies -769.648500 Eh
Sum of electronic and thermal Enthalpies -769.647556 Eh
Sum of electronic and thermal Free Energies -769.689761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2726 -0.2059 0.0436 2.2823

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6306 -53.5848 -63.7815 -1.1795 0.0056 -0.0393

Report data Creative Commons License
This HTML file Creative Commons License