GENERAL INFO

Title: 000042361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 Cl 2 N 1 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: -1784.42625878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7615 -0.2267 0.0702 1.7774

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6053 -146.9279 -144.6083 -4.7851 -7.6522 -5.2824

JOB |

Energies

Energy Value Units
SCF Done: -1784.42627108 Eh
Zero-point correction 0.347964 Eh
Thermal correction to Energy 0.368725 Eh
Thermal correction to Enthalpy 0.369669 Eh
Thermal correction to Gibbs Free Energy 0.296151 Eh
Sum of electronic and zero-point Energies -1784.078307 Eh
Sum of electronic and thermal Energies -1784.057546 Eh
Sum of electronic and thermal Enthalpies -1784.056602 Eh
Sum of electronic and thermal Free Energies -1784.130120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7634 0.0916 0.1994 1.7770

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0065 -149.6295 -140.8476 -7.1223 5.1439 2.3487

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