GENERAL INFO

Title: 000221923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17ClO2
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: -1115.15944218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4934 0.5165 1.3415 2.8781

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8692 -100.2249 -100.6401 -0.9002 -2.7746 -4.0146

JOB |

Energies

Energy Value Units
SCF Done: -1115.15943664 Eh
Zero-point correction 0.268815 Eh
Thermal correction to Energy 0.286384 Eh
Thermal correction to Enthalpy 0.287328 Eh
Thermal correction to Gibbs Free Energy 0.220179 Eh
Sum of electronic and zero-point Energies -1114.890622 Eh
Sum of electronic and thermal Energies -1114.873053 Eh
Sum of electronic and thermal Enthalpies -1114.872108 Eh
Sum of electronic and thermal Free Energies -1114.939258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2700 1.2387 -1.2628 2.8778

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9074 -101.5300 -99.2159 -0.1220 -3.4509 3.3241

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