GENERAL INFO

Title: 000269031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15ClN2O
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: -1224.33097940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4509 -2.4566 -0.0658 2.4985

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8025 -111.7109 -125.3984 6.4660 0.3320 -0.0246

JOB |

Energies

Energy Value Units
SCF Done: -1224.33087325 Eh
Zero-point correction 0.266029 Eh
Thermal correction to Energy 0.283383 Eh
Thermal correction to Enthalpy 0.284327 Eh
Thermal correction to Gibbs Free Energy 0.218908 Eh
Sum of electronic and zero-point Energies -1224.064844 Eh
Sum of electronic and thermal Energies -1224.047491 Eh
Sum of electronic and thermal Enthalpies -1224.046546 Eh
Sum of electronic and thermal Free Energies -1224.111965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3287 2.4760 0.0616 2.4984

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3756 -111.9194 -125.3958 -7.4017 -0.3562 -0.0349

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