GENERAL INFO

Title: 000285377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7F5
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: -845.491006588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6326 1.9508 2.6509 4.9019

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6883 -73.7202 -81.2174 5.5042 -10.8596 -4.5949

JOB |

Energies

Energy Value Units
SCF Done: -845.491010717 Eh
Zero-point correction 0.142234 Eh
Thermal correction to Energy 0.154894 Eh
Thermal correction to Enthalpy 0.155838 Eh
Thermal correction to Gibbs Free Energy 0.100312 Eh
Sum of electronic and zero-point Energies -845.348777 Eh
Sum of electronic and thermal Energies -845.336117 Eh
Sum of electronic and thermal Enthalpies -845.335172 Eh
Sum of electronic and thermal Free Energies -845.390699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5975 1.8921 2.7399 4.9019

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1709 -73.3312 -80.8733 5.3213 -10.7847 -4.5034

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