GENERAL INFO

Title: 000017495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 2 N 1 O 2
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: -1472.83053793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8484 2.1798 0.0010 2.8580

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5737 -102.5410 -97.2454 -5.5239 -0.0016 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1472.83050829 Eh
Zero-point correction 0.165481 Eh
Thermal correction to Energy 0.179620 Eh
Thermal correction to Enthalpy 0.180564 Eh
Thermal correction to Gibbs Free Energy 0.122277 Eh
Sum of electronic and zero-point Energies -1472.665027 Eh
Sum of electronic and thermal Energies -1472.650889 Eh
Sum of electronic and thermal Enthalpies -1472.649945 Eh
Sum of electronic and thermal Free Energies -1472.708231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1019 1.9363 0.0010 2.8578

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6527 -100.9000 -97.2453 -8.3928 -0.0011 0.0001

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