GENERAL INFO

Title: 000154651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 F 3 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: -1217.47828671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7646 -6.3714 0.2144 6.4207

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9309 -126.9880 -140.2702 14.8405 3.7495 0.7509

JOB |

Energies

Energy Value Units
SCF Done: -1217.47825953 Eh
Zero-point correction 0.266789 Eh
Thermal correction to Energy 0.287174 Eh
Thermal correction to Enthalpy 0.288118 Eh
Thermal correction to Gibbs Free Energy 0.217808 Eh
Sum of electronic and zero-point Energies -1217.211471 Eh
Sum of electronic and thermal Energies -1217.191085 Eh
Sum of electronic and thermal Enthalpies -1217.190141 Eh
Sum of electronic and thermal Free Energies -1217.260452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7734 -6.3709 0.1922 6.4205

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7518 -126.0998 -140.1314 -15.2837 4.6602 -1.3409

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