GENERAL INFO

Title: 000051337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 Cl 1 O 3
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: -1381.76062911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6778 -0.3966 -3.4535 5.0606

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9957 -129.6626 -138.9845 18.1584 -7.3309 -2.9429

JOB |

Energies

Energy Value Units
SCF Done: -1381.76061120 Eh
Zero-point correction 0.323559 Eh
Thermal correction to Energy 0.345907 Eh
Thermal correction to Enthalpy 0.346851 Eh
Thermal correction to Gibbs Free Energy 0.266160 Eh
Sum of electronic and zero-point Energies -1381.437052 Eh
Sum of electronic and thermal Energies -1381.414704 Eh
Sum of electronic and thermal Enthalpies -1381.413760 Eh
Sum of electronic and thermal Free Energies -1381.494451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8693 2.6733 -1.8691 5.0608

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3083 -135.5853 -134.8893 6.6401 17.9981 3.4265

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