GENERAL INFO

Title: 000154579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 11 F 3 O 1
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: -1066.02950843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4731 6.4007 -0.0050 6.8618

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7949 -119.9802 -129.2760 -10.4554 0.0058 0.0048

JOB |

Energies

Energy Value Units
SCF Done: -1066.02949305 Eh
Zero-point correction 0.238403 Eh
Thermal correction to Energy 0.254434 Eh
Thermal correction to Enthalpy 0.255378 Eh
Thermal correction to Gibbs Free Energy 0.195396 Eh
Sum of electronic and zero-point Energies -1065.791090 Eh
Sum of electronic and thermal Energies -1065.775059 Eh
Sum of electronic and thermal Enthalpies -1065.774115 Eh
Sum of electronic and thermal Free Energies -1065.834097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3188 -6.4581 -0.0022 6.8618

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1315 -118.9328 -129.2761 -10.0337 -0.0003 -0.0092

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