GENERAL INFO

Title: 000071000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -1438.09538779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9170 1.4347 0.5610 1.7928

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1985 -110.9631 -97.6000 8.1685 3.2034 1.5744

JOB |

Energies

Energy Value Units
SCF Done: -1438.09539779 Eh
Zero-point correction 0.212945 Eh
Thermal correction to Energy 0.227615 Eh
Thermal correction to Enthalpy 0.228559 Eh
Thermal correction to Gibbs Free Energy 0.168706 Eh
Sum of electronic and zero-point Energies -1437.882453 Eh
Sum of electronic and thermal Energies -1437.867783 Eh
Sum of electronic and thermal Enthalpies -1437.866839 Eh
Sum of electronic and thermal Free Energies -1437.926691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9421 1.4268 -0.5394 1.7929

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9626 -111.2334 -97.6627 -8.7706 3.3961 -1.6753

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