GENERAL INFO

Title: 000195566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Cl 1 O 2
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: -1075.90499559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2656 1.7536 -2.2360 2.8541

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4991 -88.9128 -102.3660 10.3931 -4.7946 0.1724

JOB |

Energies

Energy Value Units
SCF Done: -1075.90498720 Eh
Zero-point correction 0.242614 Eh
Thermal correction to Energy 0.257219 Eh
Thermal correction to Enthalpy 0.258163 Eh
Thermal correction to Gibbs Free Energy 0.197275 Eh
Sum of electronic and zero-point Energies -1075.662373 Eh
Sum of electronic and thermal Energies -1075.647769 Eh
Sum of electronic and thermal Enthalpies -1075.646824 Eh
Sum of electronic and thermal Free Energies -1075.707712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2859 -1.7756 -2.2162 2.8541

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6290 -87.9751 -102.4372 9.4544 3.6122 -0.0345

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