GENERAL INFO

Title: 000013614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 1 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: -820.446166581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9473 -0.3308 0.0226 2.9659

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4509 -50.6609 -59.5722 0.6457 -0.2300 0.4439

JOB |

Energies

Energy Value Units
SCF Done: -820.446164547 Eh
Zero-point correction 0.085128 Eh
Thermal correction to Energy 0.092724 Eh
Thermal correction to Enthalpy 0.093669 Eh
Thermal correction to Gibbs Free Energy 0.052238 Eh
Sum of electronic and zero-point Energies -820.361037 Eh
Sum of electronic and thermal Energies -820.353440 Eh
Sum of electronic and thermal Enthalpies -820.352496 Eh
Sum of electronic and thermal Free Energies -820.393926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9580 0.2136 -0.0015 2.9657

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0267 -50.5976 -59.5898 0.3527 0.0011 0.0035

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