GENERAL INFO

Title: 000238899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145115
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: -1149.40829690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1333 -3.9905 -0.6016 6.5297

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7461 -102.5631 -111.6643 -0.6174 0.1908 2.1166

JOB |

Energies

Energy Value Units
SCF Done: -1149.40805735 Eh
Zero-point correction 0.279643 Eh
Thermal correction to Energy 0.295039 Eh
Thermal correction to Enthalpy 0.295984 Eh
Thermal correction to Gibbs Free Energy 0.235612 Eh
Sum of electronic and zero-point Energies -1149.128414 Eh
Sum of electronic and thermal Energies -1149.113018 Eh
Sum of electronic and thermal Enthalpies -1149.112074 Eh
Sum of electronic and thermal Free Energies -1149.172445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1872 3.9656 0.0397 6.5295

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9995 -102.1574 -112.0826 0.6724 -0.5741 -0.9870

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