GENERAL INFO

Title: 000186639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 1 F 5 O 2
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: -801.840812708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2398 0.1297 2.7316 2.7451

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3115 -62.9867 -56.2619 1.8365 9.2692 1.0657

JOB |

Energies

Energy Value Units
SCF Done: -801.840818814 Eh
Zero-point correction 0.051705 Eh
Thermal correction to Energy 0.062458 Eh
Thermal correction to Enthalpy 0.063402 Eh
Thermal correction to Gibbs Free Energy 0.013578 Eh
Sum of electronic and zero-point Energies -801.789114 Eh
Sum of electronic and thermal Energies -801.778361 Eh
Sum of electronic and thermal Enthalpies -801.777416 Eh
Sum of electronic and thermal Free Energies -801.827241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2690 -1.7361 2.1098 2.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0960 -60.9683 -58.5153 -4.9428 8.1935 -3.1534

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