GENERAL INFO

Title: 000158158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 Cl 1 O 2
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: -1269.72174453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2085 0.4952 -0.3386 2.2885

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8231 -117.3507 -130.5185 1.8796 -8.7597 6.7025

JOB |

Energies

Energy Value Units
SCF Done: -1269.72173414 Eh
Zero-point correction 0.333206 Eh
Thermal correction to Energy 0.354381 Eh
Thermal correction to Enthalpy 0.355325 Eh
Thermal correction to Gibbs Free Energy 0.278913 Eh
Sum of electronic and zero-point Energies -1269.388528 Eh
Sum of electronic and thermal Energies -1269.367354 Eh
Sum of electronic and thermal Enthalpies -1269.366409 Eh
Sum of electronic and thermal Free Energies -1269.442821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1883 -0.2635 0.6160 2.2886

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2637 -116.9294 -129.6252 3.3563 -8.0620 6.3221

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