GENERAL INFO

Title: 000234280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11Cl2NO
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: -1398.82624297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4441 1.3502 1.1324 2.2784

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9926 -93.0971 -91.1114 11.0087 4.0536 -0.6480

JOB |

Energies

Energy Value Units
SCF Done: -1398.82618212 Eh
Zero-point correction 0.183352 Eh
Thermal correction to Energy 0.197196 Eh
Thermal correction to Enthalpy 0.198140 Eh
Thermal correction to Gibbs Free Energy 0.140174 Eh
Sum of electronic and zero-point Energies -1398.642830 Eh
Sum of electronic and thermal Energies -1398.628986 Eh
Sum of electronic and thermal Enthalpies -1398.628042 Eh
Sum of electronic and thermal Free Energies -1398.686008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3587 0.6196 1.7206 2.2782

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1240 -91.8566 -91.1429 7.0654 9.3603 -0.9098

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