GENERAL INFO

Title: 000263274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11FO
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: -828.429813259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4292 3.4505 -0.0036 3.4771

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1697 -104.5043 -112.6343 11.0493 3.6036 1.6432

JOB |

Energies

Energy Value Units
SCF Done: -828.429782608 Eh
Zero-point correction 0.225273 Eh
Thermal correction to Energy 0.239856 Eh
Thermal correction to Enthalpy 0.240800 Eh
Thermal correction to Gibbs Free Energy 0.182517 Eh
Sum of electronic and zero-point Energies -828.204509 Eh
Sum of electronic and thermal Energies -828.189926 Eh
Sum of electronic and thermal Enthalpies -828.188982 Eh
Sum of electronic and thermal Free Energies -828.247266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3684 -3.2854 -1.0775 3.4772

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4271 -106.3929 -111.9808 -9.9180 -4.6807 2.6821

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