GENERAL INFO

Title: 000229705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19ClO2
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: -1154.40933783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7148 -0.2284 -1.4735 2.2724

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6397 -111.5137 -108.5501 0.8018 4.9214 2.7229

JOB |

Energies

Energy Value Units
SCF Done: -1154.40917578 Eh
Zero-point correction 0.296776 Eh
Thermal correction to Energy 0.315301 Eh
Thermal correction to Enthalpy 0.316245 Eh
Thermal correction to Gibbs Free Energy 0.247889 Eh
Sum of electronic and zero-point Energies -1154.112400 Eh
Sum of electronic and thermal Energies -1154.093875 Eh
Sum of electronic and thermal Enthalpies -1154.092931 Eh
Sum of electronic and thermal Free Energies -1154.161287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6520 -1.4282 -0.6297 2.2727

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5490 -106.9411 -113.0067 4.8917 1.6684 -0.1557

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