GENERAL INFO

Title: 000252275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10ClNO2
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: -1279.81118113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0983 2.3011 1.6022 3.5022

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6142 -119.7074 -123.8166 4.1973 2.4916 4.4643

JOB |

Energies

Energy Value Units
SCF Done: -1279.81118607 Eh
Zero-point correction 0.215260 Eh
Thermal correction to Energy 0.231344 Eh
Thermal correction to Enthalpy 0.232289 Eh
Thermal correction to Gibbs Free Energy 0.169723 Eh
Sum of electronic and zero-point Energies -1279.595926 Eh
Sum of electronic and thermal Energies -1279.579842 Eh
Sum of electronic and thermal Enthalpies -1279.578897 Eh
Sum of electronic and thermal Free Energies -1279.641463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0087 -2.8695 0.0018 3.5028

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4383 -116.6012 -126.6738 2.9394 0.0299 -0.0132

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