GENERAL INFO

Title: 000245118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H9F
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: -714.049179535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6982 -0.3097 -0.0001 1.7262

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0437 -78.7191 -103.2387 -2.1162 0.0007 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -714.049178150 Eh
Zero-point correction 0.195029 Eh
Thermal correction to Energy 0.206481 Eh
Thermal correction to Enthalpy 0.207425 Eh
Thermal correction to Gibbs Free Energy 0.157785 Eh
Sum of electronic and zero-point Energies -713.854149 Eh
Sum of electronic and thermal Energies -713.842697 Eh
Sum of electronic and thermal Enthalpies -713.841753 Eh
Sum of electronic and thermal Free Energies -713.891393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7000 0.2994 0.0001 1.7262

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9110 -78.6873 -103.2387 1.9901 -0.0005 0.0002

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