GENERAL INFO

Title: FCb-cis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/267
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 11 H 16 Cl 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): RB97D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -669.351603710 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7423 -29.8625 25.5369 39.3881

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7937 -308.2166 -274.1790 -26.7505 -7.2205 140.4575

JOB |

Energies

Energy Value Units
SCF Done: -669.351603710 Eh
Zero-point correction 0.251841 Eh
Thermal correction to Energy 0.267032 Eh
Thermal correction to Enthalpy 0.267976 Eh
Thermal correction to Gibbs Free Energy 0.209317 Eh
Sum of electronic and zero-point Energies -669.099763 Eh
Sum of electronic and thermal Energies -669.084572 Eh
Sum of electronic and thermal Enthalpies -669.083627 Eh
Sum of electronic and thermal Free Energies -669.142287 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9803 -29.2325 26.1288 39.2578

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9053 -300.1435 -279.1966 -20.7358 -10.2457 141.9745

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