GENERAL INFO

Title: 000142938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 2 N 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: -1284.44882424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9049 2.4975 0.5085 3.1820

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2049 -74.5936 -80.3031 5.6147 4.3515 -2.4672

JOB |

Energies

Energy Value Units
SCF Done: -1284.44883620 Eh
Zero-point correction 0.151710 Eh
Thermal correction to Energy 0.163132 Eh
Thermal correction to Enthalpy 0.164076 Eh
Thermal correction to Gibbs Free Energy 0.113217 Eh
Sum of electronic and zero-point Energies -1284.297127 Eh
Sum of electronic and thermal Energies -1284.285704 Eh
Sum of electronic and thermal Enthalpies -1284.284760 Eh
Sum of electronic and thermal Free Energies -1284.335619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8003 -2.5439 0.6414 3.1818

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1059 -73.0176 -80.3327 6.1654 -4.6745 1.9746

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