GENERAL INFO

Title: 000240380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20Cl2N2O2
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: -1914.57667210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1917 -0.6128 -0.3154 8.2206

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.1991 -170.6581 -157.6046 -8.0573 -3.5487 -2.6016

JOB |

Energies

Energy Value Units
SCF Done: -1914.57661909 Eh
Zero-point correction 0.351718 Eh
Thermal correction to Energy 0.375518 Eh
Thermal correction to Enthalpy 0.376462 Eh
Thermal correction to Gibbs Free Energy 0.295263 Eh
Sum of electronic and zero-point Energies -1914.224901 Eh
Sum of electronic and thermal Energies -1914.201101 Eh
Sum of electronic and thermal Enthalpies -1914.200157 Eh
Sum of electronic and thermal Free Energies -1914.281356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1982 -0.5090 -0.3216 8.2202

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.0141 -170.8054 -157.1837 -7.4063 -3.2437 -0.3678

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