GENERAL INFO

Title: 000009854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 F 1
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: -411.888561333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4436 2.2950 -1.0667 2.5694

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2005 -56.3105 -54.9107 -9.2800 4.5311 1.3672

JOB |

Energies

Energy Value Units
SCF Done: -411.888551763 Eh
Zero-point correction 0.187603 Eh
Thermal correction to Energy 0.198815 Eh
Thermal correction to Enthalpy 0.199759 Eh
Thermal correction to Gibbs Free Energy 0.149114 Eh
Sum of electronic and zero-point Energies -411.700949 Eh
Sum of electronic and thermal Energies -411.689737 Eh
Sum of electronic and thermal Enthalpies -411.688793 Eh
Sum of electronic and thermal Free Energies -411.739438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4199 2.2939 1.0785 2.5694

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5911 -56.2026 -54.8782 8.6738 4.3103 -1.3030

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