GENERAL INFO

Title: 000287379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15ClN2O
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: -1262.36392697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3996 0.6519 -1.5815 3.8057

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0979 -103.6131 -130.9245 12.9708 8.0976 -1.8358

JOB |

Energies

Energy Value Units
SCF Done: -1262.36386898 Eh
Zero-point correction 0.273670 Eh
Thermal correction to Energy 0.291523 Eh
Thermal correction to Enthalpy 0.292467 Eh
Thermal correction to Gibbs Free Energy 0.225874 Eh
Sum of electronic and zero-point Energies -1262.090199 Eh
Sum of electronic and thermal Energies -1262.072346 Eh
Sum of electronic and thermal Enthalpies -1262.071402 Eh
Sum of electronic and thermal Free Energies -1262.137995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4032 0.9053 -1.4417 3.8053

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9524 -104.0493 -131.1873 12.3977 9.8350 0.1777

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