GENERAL INFO

Title: FCa-cis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/264
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: -669.351458342 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8749 -31.5310 23.5904 39.4838

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0891 -321.2992 -256.3432 -30.3152 -4.2370 140.1317

JOB |

Energies

Energy Value Units
SCF Done: -669.351458342 Eh
Zero-point correction 0.251496 Eh
Thermal correction to Energy 0.266782 Eh
Thermal correction to Enthalpy 0.267726 Eh
Thermal correction to Gibbs Free Energy 0.208671 Eh
Sum of electronic and zero-point Energies -669.099963 Eh
Sum of electronic and thermal Energies -669.084676 Eh
Sum of electronic and thermal Enthalpies -669.083732 Eh
Sum of electronic and thermal Free Energies -669.142787 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6324 -28.8656 23.0950 37.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2291 -287.4585 -243.7144 -27.3660 -11.8838 126.4617

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