GENERAL INFO

Title: 000263338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17FO
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: -946.181176544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0669 0.0482 -1.4760 4.3267

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1378 -123.2288 -127.5327 5.1367 1.8882 3.0913

JOB |

Energies

Energy Value Units
SCF Done: -946.181266801 Eh
Zero-point correction 0.308253 Eh
Thermal correction to Energy 0.327266 Eh
Thermal correction to Enthalpy 0.328210 Eh
Thermal correction to Gibbs Free Energy 0.260176 Eh
Sum of electronic and zero-point Energies -945.873014 Eh
Sum of electronic and thermal Energies -945.854001 Eh
Sum of electronic and thermal Enthalpies -945.853056 Eh
Sum of electronic and thermal Free Energies -945.921091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0372 -0.0960 -1.5544 4.3272

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0852 -123.6440 -126.3690 5.6033 -3.2059 -3.7266

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