GENERAL INFO

Title: 000279449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21ClN2O
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: -1075.68756575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3975 1.5657 3.9111 6.0899

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8257 -102.1634 -96.9890 -2.3437 -10.1426 -0.5099

JOB |

Energies

Energy Value Units
SCF Done: -1075.68731358 Eh
Zero-point correction 0.311351 Eh
Thermal correction to Energy 0.327780 Eh
Thermal correction to Enthalpy 0.328724 Eh
Thermal correction to Gibbs Free Energy 0.266447 Eh
Sum of electronic and zero-point Energies -1075.375962 Eh
Sum of electronic and thermal Energies -1075.359534 Eh
Sum of electronic and thermal Enthalpies -1075.358589 Eh
Sum of electronic and thermal Free Energies -1075.420866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4149 1.2346 -4.0087 6.0898

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5911 -102.3456 -96.7700 1.8967 -8.2295 2.1771

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