GENERAL INFO

Title: 000109329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 Cl 1 N 2 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: -1223.35126586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8750 -1.5703 3.0794 4.4961

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3785 -108.6112 -114.8201 -3.2868 11.2495 -7.5702

JOB |

Energies

Energy Value Units
SCF Done: -1223.35126601 Eh
Zero-point correction 0.257069 Eh
Thermal correction to Energy 0.275301 Eh
Thermal correction to Enthalpy 0.276245 Eh
Thermal correction to Gibbs Free Energy 0.208533 Eh
Sum of electronic and zero-point Energies -1223.094197 Eh
Sum of electronic and thermal Energies -1223.075965 Eh
Sum of electronic and thermal Enthalpies -1223.075021 Eh
Sum of electronic and thermal Free Energies -1223.142733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4282 -0.2672 -2.8975 4.4966

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0228 -114.0531 -116.6128 5.7564 -13.5846 -1.2560

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