GENERAL INFO

Title: 000104388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 2 N 1 O 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: -1397.65793185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1020 -0.0369 4.4523 4.5868

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1722 -91.7119 -95.5988 0.0219 5.5990 0.0363

JOB |

Energies

Energy Value Units
SCF Done: -1397.65792631 Eh
Zero-point correction 0.159969 Eh
Thermal correction to Energy 0.173498 Eh
Thermal correction to Enthalpy 0.174442 Eh
Thermal correction to Gibbs Free Energy 0.118370 Eh
Sum of electronic and zero-point Energies -1397.497957 Eh
Sum of electronic and thermal Energies -1397.484428 Eh
Sum of electronic and thermal Enthalpies -1397.483484 Eh
Sum of electronic and thermal Free Energies -1397.539556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0195 0.0351 4.4720 4.5868

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8055 -91.7114 -96.1690 0.1025 -4.8161 -0.0564

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