GENERAL INFO

Title: 000200781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 Cl 1 O 3
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: -1266.41416250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1941 -0.1754 3.1993 3.4193

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0296 -101.7009 -130.2344 -0.1265 6.1396 4.4040

JOB |

Energies

Energy Value Units
SCF Done: -1266.41411078 Eh
Zero-point correction 0.286443 Eh
Thermal correction to Energy 0.304816 Eh
Thermal correction to Enthalpy 0.305760 Eh
Thermal correction to Gibbs Free Energy 0.237288 Eh
Sum of electronic and zero-point Energies -1266.127668 Eh
Sum of electronic and thermal Energies -1266.109295 Eh
Sum of electronic and thermal Enthalpies -1266.108351 Eh
Sum of electronic and thermal Free Energies -1266.176823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0420 -0.2428 -3.2477 3.4194

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4289 -101.7578 -129.8245 0.2238 7.0775 -4.2470

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