GENERAL INFO

Title: 000141724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 Cl 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: -1114.89839139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4894 -1.2846 2.6371 2.9739

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5933 -103.5945 -99.6544 3.1464 -7.5034 3.7186

JOB |

Energies

Energy Value Units
SCF Done: -1114.89831935 Eh
Zero-point correction 0.256379 Eh
Thermal correction to Energy 0.270196 Eh
Thermal correction to Enthalpy 0.271140 Eh
Thermal correction to Gibbs Free Energy 0.213555 Eh
Sum of electronic and zero-point Energies -1114.641941 Eh
Sum of electronic and thermal Energies -1114.628123 Eh
Sum of electronic and thermal Enthalpies -1114.627179 Eh
Sum of electronic and thermal Free Energies -1114.684764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0186 1.5626 -2.5303 2.9740

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5923 -101.0518 -99.4448 -2.4098 7.2907 0.1726

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