GENERAL INFO

Title: 000056539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 Cl 2 N 3 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: -1855.78928787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3896 -1.9850 -1.8078 3.0231

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0102 -169.3426 -155.3476 12.9774 1.2274 8.2944

JOB |

Energies

Energy Value Units
SCF Done: -1855.78929037 Eh
Zero-point correction 0.352006 Eh
Thermal correction to Energy 0.375870 Eh
Thermal correction to Enthalpy 0.376814 Eh
Thermal correction to Gibbs Free Energy 0.292968 Eh
Sum of electronic and zero-point Energies -1855.437284 Eh
Sum of electronic and thermal Energies -1855.413421 Eh
Sum of electronic and thermal Enthalpies -1855.412476 Eh
Sum of electronic and thermal Free Energies -1855.496323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3466 -2.0131 -1.8092 3.0231

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4303 -169.2046 -155.3648 14.3587 2.5448 8.4080

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