GENERAL INFO

Title: 000134921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 F 9 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: -1281.55989921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0031 0.1800 3.0031 4.2509

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6989 -106.5325 -105.1147 1.3417 -6.3441 1.8341

JOB |

Energies

Energy Value Units
SCF Done: -1281.55986945 Eh
Zero-point correction 0.150969 Eh
Thermal correction to Energy 0.168421 Eh
Thermal correction to Enthalpy 0.169365 Eh
Thermal correction to Gibbs Free Energy 0.105020 Eh
Sum of electronic and zero-point Energies -1281.408901 Eh
Sum of electronic and thermal Energies -1281.391448 Eh
Sum of electronic and thermal Enthalpies -1281.390504 Eh
Sum of electronic and thermal Free Energies -1281.454850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0413 -0.0368 -2.9697 4.2509

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2541 -106.6720 -105.1503 -1.6504 6.2374 1.7708

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