GENERAL INFO

Title: 000263560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167625
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: -1375.61762820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5116 -4.7479 -0.0002 4.9827

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7075 -143.0479 -138.6242 -12.0081 -0.0070 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1375.61764137 Eh
Zero-point correction 0.281745 Eh
Thermal correction to Energy 0.300433 Eh
Thermal correction to Enthalpy 0.301377 Eh
Thermal correction to Gibbs Free Energy 0.233556 Eh
Sum of electronic and zero-point Energies -1375.335897 Eh
Sum of electronic and thermal Energies -1375.317208 Eh
Sum of electronic and thermal Enthalpies -1375.316264 Eh
Sum of electronic and thermal Free Energies -1375.384085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3361 4.8000 -0.0002 4.9825

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0295 -142.9685 -138.6242 -14.8705 0.0071 -0.0008

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