GENERAL INFO

Title: 000238969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9Cl2NO2
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: -1510.85538231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0884 0.5364 1.7775 2.1522

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8231 -96.1995 -104.2211 -8.2076 -10.0405 3.4757

JOB |

Energies

Energy Value Units
SCF Done: -1510.85539635 Eh
Zero-point correction 0.171030 Eh
Thermal correction to Energy 0.185674 Eh
Thermal correction to Enthalpy 0.186618 Eh
Thermal correction to Gibbs Free Energy 0.126040 Eh
Sum of electronic and zero-point Energies -1510.684366 Eh
Sum of electronic and thermal Energies -1510.669723 Eh
Sum of electronic and thermal Enthalpies -1510.668778 Eh
Sum of electronic and thermal Free Energies -1510.729357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8561 -1.8853 0.5865 2.1520

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3366 -93.9676 -102.1198 -11.0823 0.4216 4.8862

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