GENERAL INFO

Title: 000100873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1113.96793142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2351 -1.0854 -0.9823 2.6718

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7737 -99.2614 -99.0217 -2.7164 -1.4295 -1.3242

JOB |

Energies

Energy Value Units
SCF Done: -1113.96787817 Eh
Zero-point correction 0.250500 Eh
Thermal correction to Energy 0.265105 Eh
Thermal correction to Enthalpy 0.266049 Eh
Thermal correction to Gibbs Free Energy 0.208399 Eh
Sum of electronic and zero-point Energies -1113.717378 Eh
Sum of electronic and thermal Energies -1113.702773 Eh
Sum of electronic and thermal Enthalpies -1113.701829 Eh
Sum of electronic and thermal Free Energies -1113.759479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2523 -1.1746 0.8281 2.6717

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4658 -99.4782 -98.8642 3.0277 -1.7924 1.3542

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