GENERAL INFO

Title: 000037825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 Cl 1 N 2 O 1
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: -1300.38980762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5806 -2.0918 0.5114 5.0615

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7842 -120.5135 -133.5108 1.2269 -7.4069 -2.4464

JOB |

Energies

Energy Value Units
SCF Done: -1300.38983179 Eh
Zero-point correction 0.279032 Eh
Thermal correction to Energy 0.296826 Eh
Thermal correction to Enthalpy 0.297770 Eh
Thermal correction to Gibbs Free Energy 0.231731 Eh
Sum of electronic and zero-point Energies -1300.110800 Eh
Sum of electronic and thermal Energies -1300.093005 Eh
Sum of electronic and thermal Enthalpies -1300.092061 Eh
Sum of electronic and thermal Free Energies -1300.158101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7956 -0.5274 -1.5270 5.0604

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1877 -122.1126 -129.5896 2.3369 -9.4588 3.5807

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