GENERAL INFO

Title: 000029359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 Cl 1 O 1
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: -1041.19474561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2587 0.6715 0.7909 3.4198

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0219 -103.0983 -99.7569 -4.8873 2.6359 -0.4517

JOB |

Energies

Energy Value Units
SCF Done: -1041.19472884 Eh
Zero-point correction 0.287467 Eh
Thermal correction to Energy 0.304383 Eh
Thermal correction to Enthalpy 0.305328 Eh
Thermal correction to Gibbs Free Energy 0.240643 Eh
Sum of electronic and zero-point Energies -1040.907262 Eh
Sum of electronic and thermal Energies -1040.890345 Eh
Sum of electronic and thermal Enthalpies -1040.889401 Eh
Sum of electronic and thermal Free Energies -1040.954086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2954 0.3747 0.8356 3.4203

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8225 -102.1875 -99.8376 -4.1655 2.3523 -0.7178

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