GENERAL INFO

Title: 000009638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 F 10
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: -1149.76809959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.2241 0.0008 0.2241

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6637 -78.2710 -77.8537 0.0009 -0.2500 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1149.76810981 Eh
Zero-point correction 0.047364 Eh
Thermal correction to Energy 0.060774 Eh
Thermal correction to Enthalpy 0.061718 Eh
Thermal correction to Gibbs Free Energy 0.006514 Eh
Sum of electronic and zero-point Energies -1149.720745 Eh
Sum of electronic and thermal Energies -1149.707335 Eh
Sum of electronic and thermal Enthalpies -1149.706391 Eh
Sum of electronic and thermal Free Energies -1149.761595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -0.2242 -0.0010 0.2242

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6837 -78.2738 -77.8335 -0.0016 0.2568 -0.0015

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