GENERAL INFO

Title: 000289444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9Cl2NO2
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: -1663.03754738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6592 -1.2425 -0.1342 3.8668

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5781 -123.7022 -116.6694 3.6318 -1.8058 -1.1925

JOB |

Energies

Energy Value Units
SCF Done: -1663.03754629 Eh
Zero-point correction 0.193382 Eh
Thermal correction to Energy 0.209804 Eh
Thermal correction to Enthalpy 0.210748 Eh
Thermal correction to Gibbs Free Energy 0.146187 Eh
Sum of electronic and zero-point Energies -1662.844164 Eh
Sum of electronic and thermal Energies -1662.827743 Eh
Sum of electronic and thermal Enthalpies -1662.826798 Eh
Sum of electronic and thermal Free Energies -1662.891360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6655 -0.1774 1.2177 3.8666

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8284 -116.7688 -123.5382 -2.1639 -3.1203 1.3642

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