GENERAL INFO

Title: 000132393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 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: -1372.12042732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9769 0.4179 -0.9399 5.0821

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2920 -159.2089 -151.6739 0.0408 2.8208 -11.5957

JOB |

Energies

Energy Value Units
SCF Done: -1372.12038974 Eh
Zero-point correction 0.334050 Eh
Thermal correction to Energy 0.358464 Eh
Thermal correction to Enthalpy 0.359408 Eh
Thermal correction to Gibbs Free Energy 0.276983 Eh
Sum of electronic and zero-point Energies -1371.786339 Eh
Sum of electronic and thermal Energies -1371.761926 Eh
Sum of electronic and thermal Enthalpies -1371.760982 Eh
Sum of electronic and thermal Free Energies -1371.843407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8441 1.3400 0.7560 5.0826

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0963 -165.2125 -146.4133 -2.1710 1.3939 -8.4946

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