GENERAL INFO

Title: 000225553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19Cl2NO
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: -1441.68799731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4990 -4.1552 1.7694 5.7131

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9532 -104.7964 -99.1883 -4.4909 3.1061 0.5913

JOB |

Energies

Energy Value Units
SCF Done: -1441.68799649 Eh
Zero-point correction 0.276585 Eh
Thermal correction to Energy 0.294501 Eh
Thermal correction to Enthalpy 0.295445 Eh
Thermal correction to Gibbs Free Energy 0.229998 Eh
Sum of electronic and zero-point Energies -1441.411412 Eh
Sum of electronic and thermal Energies -1441.393496 Eh
Sum of electronic and thermal Enthalpies -1441.392552 Eh
Sum of electronic and thermal Free Energies -1441.457999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5834 3.9459 2.0577 5.7135

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3251 -104.4936 -99.3422 -2.7164 -2.6617 -0.8840

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