GENERAL INFO

Title: 000247381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14ClNO
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: -1016.75953435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5400 -1.1864 -0.9104 2.1466

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9126 -88.1440 -95.2461 -4.0399 -3.8533 4.1397

JOB |

Energies

Energy Value Units
SCF Done: -1016.75949293 Eh
Zero-point correction 0.226934 Eh
Thermal correction to Energy 0.240478 Eh
Thermal correction to Enthalpy 0.241422 Eh
Thermal correction to Gibbs Free Energy 0.185575 Eh
Sum of electronic and zero-point Energies -1016.532558 Eh
Sum of electronic and thermal Energies -1016.519015 Eh
Sum of electronic and thermal Enthalpies -1016.518071 Eh
Sum of electronic and thermal Free Energies -1016.573918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4335 -1.0846 1.1736 2.1468

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7994 -87.3474 -95.7942 4.7795 -1.1139 -4.0751

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