GENERAL INFO

Title: 000063539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41567
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: -1300.43949543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4590 1.3117 -0.0469 4.6482

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3816 -132.8861 -122.1612 7.1874 0.1063 -0.0799

JOB |

Energies

Energy Value Units
SCF Done: -1300.43949057 Eh
Zero-point correction 0.275739 Eh
Thermal correction to Energy 0.295261 Eh
Thermal correction to Enthalpy 0.296205 Eh
Thermal correction to Gibbs Free Energy 0.225165 Eh
Sum of electronic and zero-point Energies -1300.163752 Eh
Sum of electronic and thermal Energies -1300.144230 Eh
Sum of electronic and thermal Enthalpies -1300.143286 Eh
Sum of electronic and thermal Free Energies -1300.214326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4569 1.3191 -0.0383 4.6481

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7913 -132.9137 -122.1717 7.4782 -0.1962 0.3706

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