GENERAL INFO

Title: 000132435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1475.05049790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0519 2.3832 -0.0579 2.3845

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5775 -139.1038 -149.3241 -12.2778 10.7625 -7.2068

JOB |

Energies

Energy Value Units
SCF Done: -1475.05039203 Eh
Zero-point correction 0.347089 Eh
Thermal correction to Energy 0.369782 Eh
Thermal correction to Enthalpy 0.370726 Eh
Thermal correction to Gibbs Free Energy 0.293694 Eh
Sum of electronic and zero-point Energies -1474.703304 Eh
Sum of electronic and thermal Energies -1474.680610 Eh
Sum of electronic and thermal Enthalpies -1474.679666 Eh
Sum of electronic and thermal Free Energies -1474.756698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4026 2.3443 -0.1694 2.3847

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0351 -142.5834 -150.9686 13.0085 10.2915 4.2655

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