GENERAL INFO

Title: 000250089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15ClO2
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: -1037.83067633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8383 0.1780 2.7765 3.3346

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1865 -86.9958 -93.2591 -0.2162 -7.5184 4.9814

JOB |

Energies

Energy Value Units
SCF Done: -1037.83065055 Eh
Zero-point correction 0.235701 Eh
Thermal correction to Energy 0.250748 Eh
Thermal correction to Enthalpy 0.251692 Eh
Thermal correction to Gibbs Free Energy 0.191688 Eh
Sum of electronic and zero-point Energies -1037.594950 Eh
Sum of electronic and thermal Energies -1037.579903 Eh
Sum of electronic and thermal Enthalpies -1037.578959 Eh
Sum of electronic and thermal Free Energies -1037.638962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0175 0.1504 2.6509 3.3347

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2412 -86.9346 -93.9428 -0.9025 -8.6639 4.5840

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