GENERAL INFO

Title: 000069869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 F 5
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: -766.933791588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7968 0.0077 -0.0509 2.7973

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1096 -76.9430 -63.4018 -0.0330 0.1737 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -766.933791962 Eh
Zero-point correction 0.084455 Eh
Thermal correction to Energy 0.095433 Eh
Thermal correction to Enthalpy 0.096377 Eh
Thermal correction to Gibbs Free Energy 0.047353 Eh
Sum of electronic and zero-point Energies -766.849337 Eh
Sum of electronic and thermal Energies -766.838359 Eh
Sum of electronic and thermal Enthalpies -766.837415 Eh
Sum of electronic and thermal Free Energies -766.886439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7966 -0.0001 0.0589 2.7973

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1066 -76.9431 -63.4005 0.0003 0.1757 -0.0006

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