GENERAL INFO

Title: 000233860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16ClNO
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: -1246.29609915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0597 2.0010 0.5723 2.9281

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6868 -121.2011 -127.4403 3.2684 -1.3807 9.9073

JOB |

Energies

Energy Value Units
SCF Done: -1246.29609938 Eh
Zero-point correction 0.284946 Eh
Thermal correction to Energy 0.302174 Eh
Thermal correction to Enthalpy 0.303118 Eh
Thermal correction to Gibbs Free Energy 0.237340 Eh
Sum of electronic and zero-point Energies -1246.011153 Eh
Sum of electronic and thermal Energies -1245.993926 Eh
Sum of electronic and thermal Enthalpies -1245.992982 Eh
Sum of electronic and thermal Free Energies -1246.058760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0740 -0.4687 2.0123 2.9276

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2328 -132.1884 -116.2192 3.1616 -4.2439 5.7627

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