GENERAL INFO

Title: 000106413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 F 30 O 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: -3638.55971747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4521 0.2219 0.1255 0.5190

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.1217 -261.1796 -262.6677 -0.6324 -0.9424 -1.4286

JOB |

Energies

Energy Value Units
SCF Done: -3638.55965042 Eh
Zero-point correction 0.164899 Eh
Thermal correction to Energy 0.210696 Eh
Thermal correction to Enthalpy 0.211640 Eh
Thermal correction to Gibbs Free Energy 0.082925 Eh
Sum of electronic and zero-point Energies -3638.394752 Eh
Sum of electronic and thermal Energies -3638.348954 Eh
Sum of electronic and thermal Enthalpies -3638.348010 Eh
Sum of electronic and thermal Free Energies -3638.476726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4506 -0.2006 -0.1602 0.5186

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.1360 -260.8065 -263.0652 0.4709 1.0653 -1.1643

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