GENERAL INFO

Title: 000275628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15F3O
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: -878.121326320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7597 -1.9379 -0.0762 4.2304

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0248 -106.7518 -93.8998 -6.9418 2.0474 -2.7184

JOB |

Energies

Energy Value Units
SCF Done: -878.121275306 Eh
Zero-point correction 0.253380 Eh
Thermal correction to Energy 0.269085 Eh
Thermal correction to Enthalpy 0.270029 Eh
Thermal correction to Gibbs Free Energy 0.207929 Eh
Sum of electronic and zero-point Energies -877.867895 Eh
Sum of electronic and thermal Energies -877.852190 Eh
Sum of electronic and thermal Enthalpies -877.851246 Eh
Sum of electronic and thermal Free Energies -877.913347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7905 -1.8535 0.3021 4.2302

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7020 -106.0555 -94.7293 7.3777 1.1208 4.1439

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