GENERAL INFO

Title: 000263937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17ClN2O
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: -1149.41926580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5762 2.0219 0.3539 2.1320

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5070 -107.7012 -110.8317 -4.4245 3.2235 3.8830

JOB |

Energies

Energy Value Units
SCF Done: -1149.41925905 Eh
Zero-point correction 0.280300 Eh
Thermal correction to Energy 0.296777 Eh
Thermal correction to Enthalpy 0.297721 Eh
Thermal correction to Gibbs Free Energy 0.232962 Eh
Sum of electronic and zero-point Energies -1149.138959 Eh
Sum of electronic and thermal Energies -1149.122482 Eh
Sum of electronic and thermal Enthalpies -1149.121538 Eh
Sum of electronic and thermal Free Energies -1149.186297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4449 -2.0224 -0.5072 2.1320

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7320 -108.1448 -110.2067 6.2970 -2.9022 3.8108

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