GENERAL INFO

Title: 000176670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 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: -1414.77662914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4944 -0.7505 0.6868 2.6938

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4251 -142.8916 -137.1948 -14.0681 6.2452 2.1673

JOB |

Energies

Energy Value Units
SCF Done: -1414.77662115 Eh
Zero-point correction 0.309513 Eh
Thermal correction to Energy 0.330126 Eh
Thermal correction to Enthalpy 0.331071 Eh
Thermal correction to Gibbs Free Energy 0.256758 Eh
Sum of electronic and zero-point Energies -1414.467108 Eh
Sum of electronic and thermal Energies -1414.446495 Eh
Sum of electronic and thermal Enthalpies -1414.445551 Eh
Sum of electronic and thermal Free Energies -1414.519863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6794 -0.2149 -0.1711 2.6935

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7954 -147.4410 -137.3690 -1.9223 -6.2831 -4.3038

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