GENERAL INFO

Title: 000244234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12Cl3NO
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: -2087.78317350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2845 -2.4188 -3.0716 3.9200

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1438 -142.3067 -124.7038 -14.5500 5.3140 -4.2105

JOB |

Energies

Energy Value Units
SCF Done: -2087.78315691 Eh
Zero-point correction 0.232096 Eh
Thermal correction to Energy 0.250724 Eh
Thermal correction to Enthalpy 0.251668 Eh
Thermal correction to Gibbs Free Energy 0.181170 Eh
Sum of electronic and zero-point Energies -2087.551061 Eh
Sum of electronic and thermal Energies -2087.532433 Eh
Sum of electronic and thermal Enthalpies -2087.531489 Eh
Sum of electronic and thermal Free Energies -2087.601987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4625 2.2230 3.1960 3.9205

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2213 -136.0026 -124.5969 10.9499 -1.4028 -5.4571

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