GENERAL INFO

Title: 000036421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23799
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: -1397.64211259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8220 3.1334 -1.0642 4.3490

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7241 -89.9428 -90.1302 8.4449 -5.7374 -0.8801

JOB |

Energies

Energy Value Units
SCF Done: -1397.64209693 Eh
Zero-point correction 0.161963 Eh
Thermal correction to Energy 0.174603 Eh
Thermal correction to Enthalpy 0.175547 Eh
Thermal correction to Gibbs Free Energy 0.121393 Eh
Sum of electronic and zero-point Energies -1397.480134 Eh
Sum of electronic and thermal Energies -1397.467494 Eh
Sum of electronic and thermal Enthalpies -1397.466550 Eh
Sum of electronic and thermal Free Energies -1397.520704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7076 -3.2186 1.1058 4.3490

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3303 -88.4631 -90.3993 -9.4892 6.4827 -1.0876

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