GENERAL INFO

Title: 000264396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H15F3O
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: -1182.56353381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0876 0.9553 -0.3721 1.4947

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3328 -136.8924 -146.0760 -5.1056 18.9934 -3.4136

JOB |

Energies

Energy Value Units
SCF Done: -1182.56339379 Eh
Zero-point correction 0.298041 Eh
Thermal correction to Energy 0.318211 Eh
Thermal correction to Enthalpy 0.319155 Eh
Thermal correction to Gibbs Free Energy 0.246321 Eh
Sum of electronic and zero-point Energies -1182.265353 Eh
Sum of electronic and thermal Energies -1182.245183 Eh
Sum of electronic and thermal Enthalpies -1182.244238 Eh
Sum of electronic and thermal Free Energies -1182.317072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5281 -1.0865 0.8800 1.4946

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4291 -134.4486 -141.1123 -5.9780 -18.1588 5.8671

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