GENERAL INFO

Title: 000152635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 Cl 1 N 1 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: -1246.29478112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0294 -2.1592 -1.5151 2.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2731 -126.5466 -117.4503 -0.6692 -3.9230 -1.1526

JOB |

Energies

Energy Value Units
SCF Done: -1246.29478168 Eh
Zero-point correction 0.284347 Eh
Thermal correction to Energy 0.302050 Eh
Thermal correction to Enthalpy 0.302994 Eh
Thermal correction to Gibbs Free Energy 0.237526 Eh
Sum of electronic and zero-point Energies -1246.010434 Eh
Sum of electronic and thermal Energies -1245.992731 Eh
Sum of electronic and thermal Enthalpies -1245.991787 Eh
Sum of electronic and thermal Free Energies -1246.057256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1045 -1.7423 1.9401 2.8319

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7660 -124.6335 -118.9504 0.2368 -3.4159 2.6245

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