GENERAL INFO

Title: 000228844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12ClNO
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: -1015.56038153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6024 -3.6980 -2.1009 4.9861

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7325 -96.4109 -86.9326 4.9694 -0.9329 -4.0862

JOB |

Energies

Energy Value Units
SCF Done: -1015.56040974 Eh
Zero-point correction 0.201653 Eh
Thermal correction to Energy 0.215624 Eh
Thermal correction to Enthalpy 0.216569 Eh
Thermal correction to Gibbs Free Energy 0.161558 Eh
Sum of electronic and zero-point Energies -1015.358757 Eh
Sum of electronic and thermal Energies -1015.344785 Eh
Sum of electronic and thermal Enthalpies -1015.343841 Eh
Sum of electronic and thermal Free Energies -1015.398851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3951 -3.4202 2.7256 4.9863

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4436 -96.1684 -88.7773 -3.7137 -1.2854 5.9376

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