GENERAL INFO

Title: 000260206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159689
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: -1512.08427067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8794 0.1760 1.2047 3.1262

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1539 -106.8287 -105.6602 -12.8902 -8.0844 6.2649

JOB |

Energies

Energy Value Units
SCF Done: -1512.08426833 Eh
Zero-point correction 0.194101 Eh
Thermal correction to Energy 0.209800 Eh
Thermal correction to Enthalpy 0.210744 Eh
Thermal correction to Gibbs Free Energy 0.147304 Eh
Sum of electronic and zero-point Energies -1511.890167 Eh
Sum of electronic and thermal Energies -1511.874468 Eh
Sum of electronic and thermal Enthalpies -1511.873524 Eh
Sum of electronic and thermal Free Energies -1511.936965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9401 0.2864 -1.0224 3.1260

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3389 -101.3020 -105.2073 14.9304 6.8611 8.7737

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