GENERAL INFO

Title: 000177180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 Cl 2 N 2 O 2
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: -1724.33780043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1795 -0.6851 1.4947 2.7302

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5657 -144.4776 -138.4736 3.2320 -2.2393 -2.4869

JOB |

Energies

Energy Value Units
SCF Done: -1724.33785170 Eh
Zero-point correction 0.322803 Eh
Thermal correction to Energy 0.345188 Eh
Thermal correction to Enthalpy 0.346132 Eh
Thermal correction to Gibbs Free Energy 0.266243 Eh
Sum of electronic and zero-point Energies -1724.015049 Eh
Sum of electronic and thermal Energies -1723.992664 Eh
Sum of electronic and thermal Enthalpies -1723.991720 Eh
Sum of electronic and thermal Free Energies -1724.071609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1969 0.8516 -1.3808 2.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3943 -143.9822 -139.0083 -3.7873 2.4898 -2.9597

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