GENERAL INFO

Title: 000011603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: -296.603226506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8919 -1.9969 0.8844 2.3591

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2645 -39.1675 -37.3937 4.8063 -2.3353 0.2695

JOB |

Energies

Energy Value Units
SCF Done: -296.603227915 Eh
Zero-point correction 0.150637 Eh
Thermal correction to Energy 0.158464 Eh
Thermal correction to Enthalpy 0.159408 Eh
Thermal correction to Gibbs Free Energy 0.118170 Eh
Sum of electronic and zero-point Energies -296.452591 Eh
Sum of electronic and thermal Energies -296.444764 Eh
Sum of electronic and thermal Enthalpies -296.443820 Eh
Sum of electronic and thermal Free Energies -296.485058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8890 2.0154 0.8447 2.3591

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2535 -39.1715 -37.3339 4.8432 2.2165 -0.1839

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