GENERAL INFO

Title: 000210403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 Cl 2 N 2 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: -1914.43672628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5087 2.6534 -0.5319 3.6901

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2368 -151.1064 -170.4074 8.2212 -2.0962 -1.2870

JOB |

Energies

Energy Value Units
SCF Done: -1914.43672658 Eh
Zero-point correction 0.336128 Eh
Thermal correction to Energy 0.359957 Eh
Thermal correction to Enthalpy 0.360902 Eh
Thermal correction to Gibbs Free Energy 0.280073 Eh
Sum of electronic and zero-point Energies -1914.100598 Eh
Sum of electronic and thermal Energies -1914.076769 Eh
Sum of electronic and thermal Enthalpies -1914.075825 Eh
Sum of electronic and thermal Free Energies -1914.156654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2322 2.9363 -0.0869 3.6895

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8265 -151.7722 -170.3509 7.9131 -1.1826 1.2100

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