GENERAL INFO

Title: 000261454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20Cl2N2O
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: -1649.22036363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1677 2.8584 1.3453 5.2297

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3239 -145.5766 -128.3768 -14.6439 -8.3525 -2.1309

JOB |

Energies

Energy Value Units
SCF Done: -1649.22037868 Eh
Zero-point correction 0.319859 Eh
Thermal correction to Energy 0.340625 Eh
Thermal correction to Enthalpy 0.341569 Eh
Thermal correction to Gibbs Free Energy 0.264726 Eh
Sum of electronic and zero-point Energies -1648.900519 Eh
Sum of electronic and thermal Energies -1648.879754 Eh
Sum of electronic and thermal Enthalpies -1648.878810 Eh
Sum of electronic and thermal Free Energies -1648.955653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1627 -2.9585 -1.1272 5.2299

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7131 -145.2598 -128.4239 17.1721 7.9121 -1.3678

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