GENERAL INFO

Title: 000226584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143881
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: -1016.81523051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7017 -2.7706 -0.0070 4.6237

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9374 -86.7805 -92.7709 -0.6662 -0.0081 -0.0128

JOB |

Energies

Energy Value Units
SCF Done: -1016.81520333 Eh
Zero-point correction 0.226267 Eh
Thermal correction to Energy 0.240330 Eh
Thermal correction to Enthalpy 0.241274 Eh
Thermal correction to Gibbs Free Energy 0.184061 Eh
Sum of electronic and zero-point Energies -1016.588936 Eh
Sum of electronic and thermal Energies -1016.574874 Eh
Sum of electronic and thermal Enthalpies -1016.573929 Eh
Sum of electronic and thermal Free Energies -1016.631142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6171 2.8801 0.0096 4.6237

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9628 -87.1718 -92.7706 -0.2604 0.0201 -0.0255

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