GENERAL INFO

Title: 000295080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16ClNO
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: -1208.28463501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5756 -0.6102 1.7835 2.4567

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0193 -116.4096 -122.0167 1.2467 0.2811 -3.9575

JOB |

Energies

Energy Value Units
SCF Done: -1208.28462434 Eh
Zero-point correction 0.276152 Eh
Thermal correction to Energy 0.293893 Eh
Thermal correction to Enthalpy 0.294837 Eh
Thermal correction to Gibbs Free Energy 0.228314 Eh
Sum of electronic and zero-point Energies -1208.008472 Eh
Sum of electronic and thermal Energies -1207.990731 Eh
Sum of electronic and thermal Enthalpies -1207.989787 Eh
Sum of electronic and thermal Free Energies -1208.056310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7332 1.6346 0.6007 2.4569

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3115 -117.4194 -122.2636 -2.6680 -1.0262 -4.0800

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