GENERAL INFO

Title: 000263275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167786
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: -828.420506293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8040 2.4652 4.3017 5.2760

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4266 -101.0860 -114.2900 10.5196 5.5744 -3.6450

JOB |

Energies

Energy Value Units
SCF Done: -828.420513201 Eh
Zero-point correction 0.225260 Eh
Thermal correction to Energy 0.239860 Eh
Thermal correction to Enthalpy 0.240805 Eh
Thermal correction to Gibbs Free Energy 0.182656 Eh
Sum of electronic and zero-point Energies -828.195253 Eh
Sum of electronic and thermal Energies -828.180653 Eh
Sum of electronic and thermal Enthalpies -828.179709 Eh
Sum of electronic and thermal Free Energies -828.237857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6299 3.9295 3.1207 5.2760

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1210 -106.7005 -110.5121 10.4679 2.3452 -6.2721

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