GENERAL INFO

Title: 000071194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1625.05417974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2208 3.0360 -1.1166 3.9237

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7628 -107.1272 -120.3240 9.7032 -4.2732 0.0958

JOB |

Energies

Energy Value Units
SCF Done: -1625.05413963 Eh
Zero-point correction 0.189465 Eh
Thermal correction to Energy 0.205018 Eh
Thermal correction to Enthalpy 0.205962 Eh
Thermal correction to Gibbs Free Energy 0.145010 Eh
Sum of electronic and zero-point Energies -1624.864674 Eh
Sum of electronic and thermal Energies -1624.849122 Eh
Sum of electronic and thermal Enthalpies -1624.848178 Eh
Sum of electronic and thermal Free Energies -1624.909130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4363 2.9944 0.7027 3.9237

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0761 -104.4757 -119.8696 -7.8508 -2.8738 -0.7861

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