GENERAL INFO

Title: 000215293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21Cl2N
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: -1519.93473953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0321 1.1558 1.2265 3.4690

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1893 -115.5249 -117.3729 1.1027 0.1886 0.8581

JOB |

Energies

Energy Value Units
SCF Done: -1519.93467886 Eh
Zero-point correction 0.317529 Eh
Thermal correction to Energy 0.337102 Eh
Thermal correction to Enthalpy 0.338046 Eh
Thermal correction to Gibbs Free Energy 0.268611 Eh
Sum of electronic and zero-point Energies -1519.617149 Eh
Sum of electronic and thermal Energies -1519.597577 Eh
Sum of electronic and thermal Enthalpies -1519.596633 Eh
Sum of electronic and thermal Free Energies -1519.666067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1115 1.3035 0.8092 3.4692

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9507 -114.9245 -117.5205 2.2585 0.4614 0.4811

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