GENERAL INFO

Title: 000186410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110448
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: -1021.33121089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8176 3.2091 -1.7456 5.2839

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3070 -125.8521 -136.7081 -11.9176 9.2312 0.2002

JOB |

Energies

Energy Value Units
SCF Done: -1021.33119851 Eh
Zero-point correction 0.314116 Eh
Thermal correction to Energy 0.333420 Eh
Thermal correction to Enthalpy 0.334364 Eh
Thermal correction to Gibbs Free Energy 0.267750 Eh
Sum of electronic and zero-point Energies -1021.017083 Eh
Sum of electronic and thermal Energies -1020.997778 Eh
Sum of electronic and thermal Enthalpies -1020.996834 Eh
Sum of electronic and thermal Free Energies -1021.063449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8764 -3.1490 1.7258 5.2840

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2620 -124.9177 -136.8135 11.4460 -8.9073 0.1211

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