GENERAL INFO

Title: 000164596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 F 7 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: -927.455775672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8573 -0.5293 -0.1015 1.0127

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6104 -68.1053 -64.0857 4.3382 6.0901 3.2273

JOB |

Energies

Energy Value Units
SCF Done: -927.455758561 Eh
Zero-point correction 0.077488 Eh
Thermal correction to Energy 0.089612 Eh
Thermal correction to Enthalpy 0.090557 Eh
Thermal correction to Gibbs Free Energy 0.035441 Eh
Sum of electronic and zero-point Energies -927.378271 Eh
Sum of electronic and thermal Energies -927.366146 Eh
Sum of electronic and thermal Enthalpies -927.365202 Eh
Sum of electronic and thermal Free Energies -927.420318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8490 -0.5176 0.1920 1.0127

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8739 -68.9494 -62.9835 -3.2436 6.4014 -2.6770

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