GENERAL INFO

Title: 000183600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 10 Cl 5 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: -3233.87942067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7072 0.4592 -2.3168 2.9143

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1999 -189.5433 -183.4750 -0.3573 -5.4676 -6.9987

JOB |

Energies

Energy Value Units
SCF Done: -3233.87943619 Eh
Zero-point correction 0.239288 Eh
Thermal correction to Energy 0.262980 Eh
Thermal correction to Enthalpy 0.263924 Eh
Thermal correction to Gibbs Free Energy 0.182717 Eh
Sum of electronic and zero-point Energies -3233.640148 Eh
Sum of electronic and thermal Energies -3233.616456 Eh
Sum of electronic and thermal Enthalpies -3233.615512 Eh
Sum of electronic and thermal Free Energies -3233.696719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7293 1.5644 1.7481 2.9145

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3869 -182.2434 -190.3364 -0.2134 -3.3630 6.3141

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