GENERAL INFO

Title: 000257076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17ClN2O2
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: -1072.32815346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3257 -3.2403 0.5779 3.3075

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0362 -103.1513 -93.4102 -12.9485 -0.5183 2.6110

JOB |

Energies

Energy Value Units
SCF Done: -1072.32802236 Eh
Zero-point correction 0.260930 Eh
Thermal correction to Energy 0.276188 Eh
Thermal correction to Enthalpy 0.277132 Eh
Thermal correction to Gibbs Free Energy 0.215652 Eh
Sum of electronic and zero-point Energies -1072.067092 Eh
Sum of electronic and thermal Energies -1072.051834 Eh
Sum of electronic and thermal Enthalpies -1072.050890 Eh
Sum of electronic and thermal Free Energies -1072.112370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4872 3.2697 -0.1029 3.3074

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3908 -103.0969 -93.1705 14.7690 1.9416 0.8927

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