GENERAL INFO

Title: 000067891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -295.378346028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3977 -2.3411 -0.1565 2.3798

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1105 -36.2663 -37.6835 5.0812 1.0720 0.2495

JOB |

Energies

Energy Value Units
SCF Done: -295.378344985 Eh
Zero-point correction 0.127411 Eh
Thermal correction to Energy 0.134669 Eh
Thermal correction to Enthalpy 0.135613 Eh
Thermal correction to Gibbs Free Energy 0.095557 Eh
Sum of electronic and zero-point Energies -295.250934 Eh
Sum of electronic and thermal Energies -295.243676 Eh
Sum of electronic and thermal Enthalpies -295.242732 Eh
Sum of electronic and thermal Free Energies -295.282788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3888 -2.3416 0.1706 2.3798

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9888 -36.2485 -37.6918 -4.8582 1.0877 -0.2400

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