GENERAL INFO

Title: 000053385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 F 1 O 2
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: -828.671190987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2359 -1.2454 0.1009 1.2716

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2592 -113.2254 -101.2718 -2.2242 -1.6449 4.3513

JOB |

Energies

Energy Value Units
SCF Done: -828.671198210 Eh
Zero-point correction 0.238958 Eh
Thermal correction to Energy 0.254940 Eh
Thermal correction to Enthalpy 0.255885 Eh
Thermal correction to Gibbs Free Energy 0.193741 Eh
Sum of electronic and zero-point Energies -828.432241 Eh
Sum of electronic and thermal Energies -828.416258 Eh
Sum of electronic and thermal Enthalpies -828.415314 Eh
Sum of electronic and thermal Free Energies -828.477458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2521 -1.2018 0.3324 1.2722

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1905 -111.3793 -103.3358 -1.9881 -1.0566 6.2439

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