GENERAL INFO

Title: 000076435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 F 3 N 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: -700.030153291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5427 0.5853 -0.8156 3.6822

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9816 -89.5845 -76.1647 8.0188 1.2175 1.7204

JOB |

Energies

Energy Value Units
SCF Done: -700.030151301 Eh
Zero-point correction 0.128191 Eh
Thermal correction to Energy 0.139570 Eh
Thermal correction to Enthalpy 0.140515 Eh
Thermal correction to Gibbs Free Energy 0.090001 Eh
Sum of electronic and zero-point Energies -699.901960 Eh
Sum of electronic and thermal Energies -699.890581 Eh
Sum of electronic and thermal Enthalpies -699.889637 Eh
Sum of electronic and thermal Free Energies -699.940150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4644 3.3783 0.0334 3.6822

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3563 -65.2694 -76.2819 2.1974 0.1305 -0.0538

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