GENERAL INFO

Title: 000274220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170049
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: -1071.99592437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2022 -1.7352 -1.6795 2.4233

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5843 -92.2337 -97.4826 -20.1406 1.5049 0.1843

JOB |

Energies

Energy Value Units
SCF Done: -1071.99591687 Eh
Zero-point correction 0.240021 Eh
Thermal correction to Energy 0.256395 Eh
Thermal correction to Enthalpy 0.257339 Eh
Thermal correction to Gibbs Free Energy 0.194138 Eh
Sum of electronic and zero-point Energies -1071.755896 Eh
Sum of electronic and thermal Energies -1071.739522 Eh
Sum of electronic and thermal Enthalpies -1071.738578 Eh
Sum of electronic and thermal Free Energies -1071.801778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2181 -1.8578 1.5408 2.4234

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1987 -99.9948 -97.4505 14.8101 2.4478 -0.9291

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