GENERAL INFO

Title: 000037022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 Cl 1 N 1 O 3
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: -1399.03555018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0314 1.5795 0.7329 2.0238

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5709 -147.8664 -146.4786 -4.5135 8.0034 5.6969

JOB |

Energies

Energy Value Units
SCF Done: -1399.03535958 Eh
Zero-point correction 0.339382 Eh
Thermal correction to Energy 0.358823 Eh
Thermal correction to Enthalpy 0.359767 Eh
Thermal correction to Gibbs Free Energy 0.289992 Eh
Sum of electronic and zero-point Energies -1398.695978 Eh
Sum of electronic and thermal Energies -1398.676537 Eh
Sum of electronic and thermal Enthalpies -1398.675593 Eh
Sum of electronic and thermal Free Energies -1398.745367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7888 -0.3286 0.8890 2.0244

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4746 -134.8399 -144.5759 12.2824 -1.5265 9.6357

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