GENERAL INFO

Title: 000042362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31935
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: -1784.42678554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8518 2.0941 -0.4813 4.4106

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8041 -141.8359 -147.1720 -6.4873 6.3469 1.1647

JOB |

Energies

Energy Value Units
SCF Done: -1784.42668957 Eh
Zero-point correction 0.347547 Eh
Thermal correction to Energy 0.367616 Eh
Thermal correction to Enthalpy 0.368560 Eh
Thermal correction to Gibbs Free Energy 0.297686 Eh
Sum of electronic and zero-point Energies -1784.079143 Eh
Sum of electronic and thermal Energies -1784.059073 Eh
Sum of electronic and thermal Enthalpies -1784.058129 Eh
Sum of electronic and thermal Free Energies -1784.129003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8715 -2.1092 -0.1177 4.4104

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7811 -142.1262 -146.6606 -6.1619 -5.0978 -2.1389

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