GENERAL INFO

Title: FCa-trans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/254
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: -669.342850968 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6574 -32.2195 23.7601 40.1997

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0080 -330.6218 -258.0876 -34.4175 -0.5822 146.9578

JOB |

Energies

Energy Value Units
SCF Done: -669.342850968 Eh
Zero-point correction 0.251752 Eh
Thermal correction to Energy 0.267031 Eh
Thermal correction to Enthalpy 0.267975 Eh
Thermal correction to Gibbs Free Energy 0.208798 Eh
Sum of electronic and zero-point Energies -669.091099 Eh
Sum of electronic and thermal Energies -669.075820 Eh
Sum of electronic and thermal Enthalpies -669.074876 Eh
Sum of electronic and thermal Free Energies -669.134053 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8724 -28.3178 24.3408 37.4516

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4466 -287.1797 -258.9280 -35.5380 -4.1484 125.7414

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