GENERAL INFO

Title: 000094819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 Cl 2 N 1 O 1
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: -1441.70471822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0851 1.3011 -2.0339 3.1901

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5911 -100.7523 -103.7106 -0.9732 -4.1842 -4.5096

JOB |

Energies

Energy Value Units
SCF Done: -1441.70466026 Eh
Zero-point correction 0.277346 Eh
Thermal correction to Energy 0.293599 Eh
Thermal correction to Enthalpy 0.294543 Eh
Thermal correction to Gibbs Free Energy 0.230213 Eh
Sum of electronic and zero-point Energies -1441.427315 Eh
Sum of electronic and thermal Energies -1441.411061 Eh
Sum of electronic and thermal Enthalpies -1441.410117 Eh
Sum of electronic and thermal Free Energies -1441.474447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9000 0.9279 2.3888 3.1902

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5613 -101.6301 -104.2710 2.0798 -4.0366 5.5242

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