GENERAL INFO

Title: 000285032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15ClN2O2
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: -1375.57534592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8563 4.6946 -0.4342 6.7684

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0624 -123.1812 -135.1069 -14.6849 4.7697 8.3885

JOB |

Energies

Energy Value Units
SCF Done: -1375.57534986 Eh
Zero-point correction 0.282731 Eh
Thermal correction to Energy 0.302006 Eh
Thermal correction to Enthalpy 0.302950 Eh
Thermal correction to Gibbs Free Energy 0.234020 Eh
Sum of electronic and zero-point Energies -1375.292619 Eh
Sum of electronic and thermal Energies -1375.273344 Eh
Sum of electronic and thermal Enthalpies -1375.272400 Eh
Sum of electronic and thermal Free Energies -1375.341330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9553 4.4529 1.1974 6.7689

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8588 -119.2514 -137.2973 13.7466 5.9236 -3.7133

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