GENERAL INFO

Title: 000181007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 Cl 1 F 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: -1327.46416150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4157 -1.9003 0.3824 1.9825

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6041 -119.8935 -111.5105 12.6630 -10.0298 -4.3856

JOB |

Energies

Energy Value Units
SCF Done: -1327.46414795 Eh
Zero-point correction 0.269833 Eh
Thermal correction to Energy 0.289723 Eh
Thermal correction to Enthalpy 0.290668 Eh
Thermal correction to Gibbs Free Energy 0.218790 Eh
Sum of electronic and zero-point Energies -1327.194315 Eh
Sum of electronic and thermal Energies -1327.174425 Eh
Sum of electronic and thermal Enthalpies -1327.173480 Eh
Sum of electronic and thermal Free Energies -1327.245358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2695 -1.7203 0.9476 1.9825

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7283 -122.7810 -112.1254 7.8995 -12.0111 0.3146

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