GENERAL INFO

Title: 000060564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 Cl 1 N 1 O 1
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: -1017.94951098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4451 0.2343 -0.6205 2.5335

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5098 -87.3119 -93.8118 -5.3825 -9.2689 -0.4244

JOB |

Energies

Energy Value Units
SCF Done: -1017.94948116 Eh
Zero-point correction 0.248756 Eh
Thermal correction to Energy 0.263905 Eh
Thermal correction to Enthalpy 0.264849 Eh
Thermal correction to Gibbs Free Energy 0.204141 Eh
Sum of electronic and zero-point Energies -1017.700725 Eh
Sum of electronic and thermal Energies -1017.685577 Eh
Sum of electronic and thermal Enthalpies -1017.684632 Eh
Sum of electronic and thermal Free Energies -1017.745340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4270 0.3452 -0.6398 2.5336

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4910 -86.6664 -93.9856 -5.6060 -9.2866 -0.2070

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