GENERAL INFO

Title: 000009778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 1 F 15
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: -1763.29141082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0184 -0.6702 1.2792 1.7671

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9561 -125.0568 -123.5204 -2.0006 3.3839 -2.3005

JOB |

Energies

Energy Value Units
SCF Done: -1763.29135174 Eh
Zero-point correction 0.089110 Eh
Thermal correction to Energy 0.110768 Eh
Thermal correction to Enthalpy 0.111713 Eh
Thermal correction to Gibbs Free Energy 0.038071 Eh
Sum of electronic and zero-point Energies -1763.202241 Eh
Sum of electronic and thermal Energies -1763.180583 Eh
Sum of electronic and thermal Enthalpies -1763.179639 Eh
Sum of electronic and thermal Free Energies -1763.253281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0266 -0.8899 1.1299 1.7671

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9995 -123.9716 -124.5465 -2.5136 2.9238 -2.4647

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