GENERAL INFO

Title: 000075360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49129
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: -700.030807778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1342 -0.0175 0.0121 0.1359

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7652 -67.0633 -74.1527 9.9789 -3.9720 -4.3441

JOB |

Energies

Energy Value Units
SCF Done: -700.030795867 Eh
Zero-point correction 0.127872 Eh
Thermal correction to Energy 0.139490 Eh
Thermal correction to Enthalpy 0.140434 Eh
Thermal correction to Gibbs Free Energy 0.087422 Eh
Sum of electronic and zero-point Energies -699.902924 Eh
Sum of electronic and thermal Energies -699.891306 Eh
Sum of electronic and thermal Enthalpies -699.890362 Eh
Sum of electronic and thermal Free Energies -699.943374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1353 0.0062 -0.0096 0.1358

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5960 -63.1323 -76.2138 -6.4011 0.6700 0.0258

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