GENERAL INFO

Title: 000278329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21ClN2O
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: -1151.81271991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4948 -1.8172 0.3008 2.3722

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7918 -114.2805 -109.3501 -5.1440 -3.9402 -1.8378

JOB |

Energies

Energy Value Units
SCF Done: -1151.81243477 Eh
Zero-point correction 0.328392 Eh
Thermal correction to Energy 0.344191 Eh
Thermal correction to Enthalpy 0.345135 Eh
Thermal correction to Gibbs Free Energy 0.282642 Eh
Sum of electronic and zero-point Energies -1151.484043 Eh
Sum of electronic and thermal Energies -1151.468244 Eh
Sum of electronic and thermal Enthalpies -1151.467300 Eh
Sum of electronic and thermal Free Energies -1151.529793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4648 -1.6658 -0.8407 2.3722

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6295 -115.0037 -108.7871 6.7730 -1.8672 0.0297

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