GENERAL INFO

Title: 000150842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 F 26
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: -3202.44488229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3119 0.1384 0.2159 0.4038

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.8681 -243.7214 -243.9630 -0.0610 -0.4543 0.2139

JOB |

Energies

Energy Value Units
SCF Done: -3202.44487867 Eh
Zero-point correction 0.161281 Eh
Thermal correction to Energy 0.198347 Eh
Thermal correction to Enthalpy 0.199291 Eh
Thermal correction to Gibbs Free Energy 0.097689 Eh
Sum of electronic and zero-point Energies -3202.283598 Eh
Sum of electronic and thermal Energies -3202.246532 Eh
Sum of electronic and thermal Enthalpies -3202.245588 Eh
Sum of electronic and thermal Free Energies -3202.347190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3118 -0.1391 -0.2156 0.4038

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.8653 -243.7213 -243.9652 0.0572 0.4549 0.2141

Report data Creative Commons License
This HTML file Creative Commons License