GENERAL INFO

Title: 000245094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10ClNO2
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: -1241.79948589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0125 5.5550 0.0067 5.5550

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5640 -126.9361 -119.2873 -4.8191 -0.0038 -0.0097

JOB |

Energies

Energy Value Units
SCF Done: -1241.79947359 Eh
Zero-point correction 0.210126 Eh
Thermal correction to Energy 0.225278 Eh
Thermal correction to Enthalpy 0.226222 Eh
Thermal correction to Gibbs Free Energy 0.166946 Eh
Sum of electronic and zero-point Energies -1241.589348 Eh
Sum of electronic and thermal Energies -1241.574196 Eh
Sum of electronic and thermal Enthalpies -1241.573251 Eh
Sum of electronic and thermal Free Energies -1241.632528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3366 5.5451 0.0000 5.5553

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3403 -129.1999 -119.2877 -0.2200 0.0001 0.0000

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