GENERAL INFO

Title: 000253829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H9Cl2NO2
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: -1739.21850528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7878 2.4582 0.6260 3.7691

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6895 -121.0001 -137.0457 -4.0554 -0.8285 4.3225

JOB |

Energies

Energy Value Units
SCF Done: -1739.21843513 Eh
Zero-point correction 0.206302 Eh
Thermal correction to Energy 0.223680 Eh
Thermal correction to Enthalpy 0.224624 Eh
Thermal correction to Gibbs Free Energy 0.158774 Eh
Sum of electronic and zero-point Energies -1739.012133 Eh
Sum of electronic and thermal Energies -1738.994755 Eh
Sum of electronic and thermal Enthalpies -1738.993811 Eh
Sum of electronic and thermal Free Energies -1739.059661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9976 2.2845 0.0046 3.7689

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2745 -119.6963 -138.1356 6.6666 0.0204 -0.1206

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