GENERAL INFO

Title: 000042114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 Cl 1 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: -1320.29056238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9717 -0.6399 2.4370 3.8961

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4275 -120.4719 -128.6491 -5.5016 -1.7972 -2.8441

JOB |

Energies

Energy Value Units
SCF Done: -1320.29054017 Eh
Zero-point correction 0.266564 Eh
Thermal correction to Energy 0.284973 Eh
Thermal correction to Enthalpy 0.285917 Eh
Thermal correction to Gibbs Free Energy 0.218473 Eh
Sum of electronic and zero-point Energies -1320.023976 Eh
Sum of electronic and thermal Energies -1320.005568 Eh
Sum of electronic and thermal Enthalpies -1320.004623 Eh
Sum of electronic and thermal Free Energies -1320.072067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1723 -0.4821 2.2087 3.8954

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3844 -121.2279 -128.6940 -4.2737 -2.4045 -2.0926

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