GENERAL INFO

Title: 000184948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1724.09787427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5726 -4.9676 3.3230 6.9630

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7663 -150.0985 -134.6579 -4.3420 -1.5291 -2.2102

JOB |

Energies

Energy Value Units
SCF Done: -1724.09792728 Eh
Zero-point correction 0.304991 Eh
Thermal correction to Energy 0.326000 Eh
Thermal correction to Enthalpy 0.326944 Eh
Thermal correction to Gibbs Free Energy 0.253107 Eh
Sum of electronic and zero-point Energies -1723.792936 Eh
Sum of electronic and thermal Energies -1723.771927 Eh
Sum of electronic and thermal Enthalpies -1723.770983 Eh
Sum of electronic and thermal Free Energies -1723.844820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7909 -4.8668 -3.2300 6.9634

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8843 -150.6724 -133.9424 6.3786 1.4544 1.1695

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