GENERAL INFO

Title: 000188171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 17 F 1 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: -984.252627631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8063 -0.2442 -2.7738 3.9533

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4291 -125.8967 -134.4129 -4.6328 -6.3841 5.3039

JOB |

Energies

Energy Value Units
SCF Done: -984.252600142 Eh
Zero-point correction 0.315022 Eh
Thermal correction to Energy 0.334192 Eh
Thermal correction to Enthalpy 0.335136 Eh
Thermal correction to Gibbs Free Energy 0.266646 Eh
Sum of electronic and zero-point Energies -983.937578 Eh
Sum of electronic and thermal Energies -983.918409 Eh
Sum of electronic and thermal Enthalpies -983.917464 Eh
Sum of electronic and thermal Free Energies -983.985954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7543 -2.7663 -0.6245 3.9533

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2264 -131.9447 -129.0974 -7.5938 2.9077 -5.9242

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