GENERAL INFO

Title: 000245717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16Cl3NO
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: -2014.02363835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3951 1.5798 -0.8362 2.9885

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6693 -127.2230 -128.4584 0.1766 0.6885 2.2821

JOB |

Energies

Energy Value Units
SCF Done: -2014.02351252 Eh
Zero-point correction 0.265021 Eh
Thermal correction to Energy 0.282604 Eh
Thermal correction to Enthalpy 0.283548 Eh
Thermal correction to Gibbs Free Energy 0.216027 Eh
Sum of electronic and zero-point Energies -2013.758492 Eh
Sum of electronic and thermal Energies -2013.740909 Eh
Sum of electronic and thermal Enthalpies -2013.739965 Eh
Sum of electronic and thermal Free Energies -2013.807486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6138 0.5594 -1.3354 2.9880

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5034 -125.4261 -129.8111 1.0415 0.4692 -0.4657

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