GENERAL INFO

Title: 000187614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 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: -1021.31135811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0390 1.3714 0.7147 1.8630

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9297 -123.0390 -141.8188 -3.7395 5.3668 -0.4870

JOB |

Energies

Energy Value Units
SCF Done: -1021.31131881 Eh
Zero-point correction 0.313331 Eh
Thermal correction to Energy 0.332933 Eh
Thermal correction to Enthalpy 0.333877 Eh
Thermal correction to Gibbs Free Energy 0.266392 Eh
Sum of electronic and zero-point Energies -1020.997988 Eh
Sum of electronic and thermal Energies -1020.978386 Eh
Sum of electronic and thermal Enthalpies -1020.977442 Eh
Sum of electronic and thermal Free Energies -1021.044927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0148 1.4051 0.6831 1.8630

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3473 -123.2359 -141.8471 -3.3071 5.4011 -0.6394

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