GENERAL INFO

Title: 000223122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7F3
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: -760.123855734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1758 -0.3348 -1.1712 1.2308

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4676 -82.7722 -84.4540 -4.8961 5.9472 -2.7708

JOB |

Energies

Energy Value Units
SCF Done: -760.123876081 Eh
Zero-point correction 0.153272 Eh
Thermal correction to Energy 0.165080 Eh
Thermal correction to Enthalpy 0.166024 Eh
Thermal correction to Gibbs Free Energy 0.114636 Eh
Sum of electronic and zero-point Energies -759.970604 Eh
Sum of electronic and thermal Energies -759.958796 Eh
Sum of electronic and thermal Enthalpies -759.957852 Eh
Sum of electronic and thermal Free Energies -760.009240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2032 0.2894 1.1788 1.2307

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9080 -80.1553 -86.8465 6.7351 2.9266 0.6016

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