GENERAL INFO

Title: 000020233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 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: -867.895150185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3075 1.1925 0.1703 1.7778

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0553 -110.3853 -108.1652 0.3467 -3.2153 2.2244

JOB |

Energies

Energy Value Units
SCF Done: -867.895156906 Eh
Zero-point correction 0.267630 Eh
Thermal correction to Energy 0.284839 Eh
Thermal correction to Enthalpy 0.285783 Eh
Thermal correction to Gibbs Free Energy 0.218421 Eh
Sum of electronic and zero-point Energies -867.627527 Eh
Sum of electronic and thermal Energies -867.610318 Eh
Sum of electronic and thermal Enthalpies -867.609374 Eh
Sum of electronic and thermal Free Energies -867.676736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3277 -1.7137 -0.3424 1.7781

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7265 -98.1126 -107.8972 -7.0480 3.1196 -1.1805

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