GENERAL INFO

Title: 000238603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19ClO2
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: -1116.32598970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1579 0.2365 2.3738 3.2167

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7748 -102.1459 -107.4833 -0.4562 14.5036 0.7231

JOB |

Energies

Energy Value Units
SCF Done: -1116.32599583 Eh
Zero-point correction 0.291410 Eh
Thermal correction to Energy 0.308937 Eh
Thermal correction to Enthalpy 0.309881 Eh
Thermal correction to Gibbs Free Energy 0.244766 Eh
Sum of electronic and zero-point Energies -1116.034586 Eh
Sum of electronic and thermal Energies -1116.017059 Eh
Sum of electronic and thermal Enthalpies -1116.016115 Eh
Sum of electronic and thermal Free Energies -1116.081230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2393 -0.3203 -2.2872 3.2169

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3251 -102.4542 -106.1196 3.8425 13.1439 -1.0063

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