GENERAL INFO

Title: 000047877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -1747.56738230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2245 -0.7332 1.4984 2.0693

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9080 -141.3434 -141.4794 -3.5471 6.2346 -7.8890

JOB |

Energies

Energy Value Units
SCF Done: -1747.56726637 Eh
Zero-point correction 0.362035 Eh
Thermal correction to Energy 0.385487 Eh
Thermal correction to Enthalpy 0.386431 Eh
Thermal correction to Gibbs Free Energy 0.302963 Eh
Sum of electronic and zero-point Energies -1747.205231 Eh
Sum of electronic and thermal Energies -1747.181779 Eh
Sum of electronic and thermal Enthalpies -1747.180835 Eh
Sum of electronic and thermal Free Energies -1747.264304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1032 0.1587 -1.7435 2.0693

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1327 -147.9334 -133.6018 -0.7977 7.8709 3.8500

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