GENERAL INFO

Title: 000295351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15ClN2O
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: -1072.09940763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3102 3.1803 0.9067 4.6791

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9729 -94.2277 -98.3532 11.0658 3.3026 4.4873

JOB |

Energies

Energy Value Units
SCF Done: -1072.09940124 Eh
Zero-point correction 0.243021 Eh
Thermal correction to Energy 0.259115 Eh
Thermal correction to Enthalpy 0.260060 Eh
Thermal correction to Gibbs Free Energy 0.196743 Eh
Sum of electronic and zero-point Energies -1071.856380 Eh
Sum of electronic and thermal Energies -1071.840286 Eh
Sum of electronic and thermal Enthalpies -1071.839342 Eh
Sum of electronic and thermal Free Energies -1071.902658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1294 -3.4401 -0.5156 4.6790

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8659 -93.1334 -99.4573 -11.3760 -1.6594 3.8494

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