GENERAL INFO

Title: 000044409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 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: -1321.44527457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5966 3.0930 0.8507 3.2629

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8711 -118.8101 -133.3800 16.0824 2.9215 -0.9173

JOB |

Energies

Energy Value Units
SCF Done: -1321.44525487 Eh
Zero-point correction 0.288139 Eh
Thermal correction to Energy 0.306754 Eh
Thermal correction to Enthalpy 0.307698 Eh
Thermal correction to Gibbs Free Energy 0.240303 Eh
Sum of electronic and zero-point Energies -1321.157116 Eh
Sum of electronic and thermal Energies -1321.138501 Eh
Sum of electronic and thermal Enthalpies -1321.137557 Eh
Sum of electronic and thermal Free Energies -1321.204952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7314 -3.0849 0.7719 3.2630

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6376 -121.5745 -133.3325 15.4450 -2.3014 1.5869

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