GENERAL INFO

Title: 000240172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20Cl2N2O
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: -1801.39157410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1249 -0.6642 0.1084 0.6845

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3391 -164.2336 -131.0838 4.8934 -13.3068 2.0608

JOB |

Energies

Energy Value Units
SCF Done: -1801.39150632 Eh
Zero-point correction 0.340796 Eh
Thermal correction to Energy 0.363585 Eh
Thermal correction to Enthalpy 0.364529 Eh
Thermal correction to Gibbs Free Energy 0.284336 Eh
Sum of electronic and zero-point Energies -1801.050711 Eh
Sum of electronic and thermal Energies -1801.027922 Eh
Sum of electronic and thermal Enthalpies -1801.026977 Eh
Sum of electronic and thermal Free Energies -1801.107170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1167 -0.5372 -0.4086 0.6849

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9160 -155.1039 -139.8947 1.8232 -14.0639 -15.3079

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