GENERAL INFO

Title: 000245598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11Cl2NO2
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: -1512.08343357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4088 -0.4955 0.1976 2.4672

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3728 -102.2616 -103.5213 -10.5105 -1.1941 0.2641

JOB |

Energies

Energy Value Units
SCF Done: -1512.08343831 Eh
Zero-point correction 0.193031 Eh
Thermal correction to Energy 0.208486 Eh
Thermal correction to Enthalpy 0.209431 Eh
Thermal correction to Gibbs Free Energy 0.148797 Eh
Sum of electronic and zero-point Energies -1511.890407 Eh
Sum of electronic and thermal Energies -1511.874952 Eh
Sum of electronic and thermal Enthalpies -1511.874008 Eh
Sum of electronic and thermal Free Energies -1511.934641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4482 0.2994 0.0488 2.4669

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3725 -100.3086 -103.6361 -10.5426 0.5213 0.2367

Report data Creative Commons License
This HTML file Creative Commons License