GENERAL INFO

Title: 000101471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 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: -1281.10102226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7219 4.4402 -0.0004 5.2081

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5404 -57.5553 -75.6740 -1.5641 0.0016 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -1281.10102214 Eh
Zero-point correction 0.099618 Eh
Thermal correction to Energy 0.109322 Eh
Thermal correction to Enthalpy 0.110266 Eh
Thermal correction to Gibbs Free Energy 0.064423 Eh
Sum of electronic and zero-point Energies -1281.001404 Eh
Sum of electronic and thermal Energies -1280.991700 Eh
Sum of electronic and thermal Enthalpies -1280.990756 Eh
Sum of electronic and thermal Free Energies -1281.036599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7204 4.4411 0.0004 5.2081

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6007 -55.1522 -75.6740 2.2461 0.0015 0.0015

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