GENERAL INFO

Title: 000226686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19Cl
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: -1004.11414805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1222 0.1128 -0.0063 3.1242

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4649 -91.7546 -101.2496 1.1100 0.0167 -0.1909

JOB |

Energies

Energy Value Units
SCF Done: -1004.11414208 Eh
Zero-point correction 0.289905 Eh
Thermal correction to Energy 0.305187 Eh
Thermal correction to Enthalpy 0.306132 Eh
Thermal correction to Gibbs Free Energy 0.248643 Eh
Sum of electronic and zero-point Energies -1003.824237 Eh
Sum of electronic and thermal Energies -1003.808955 Eh
Sum of electronic and thermal Enthalpies -1003.808010 Eh
Sum of electronic and thermal Free Energies -1003.865499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1235 0.0481 0.0052 3.1239

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0701 -91.6842 -101.2487 -0.2673 -0.0308 -0.2041

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