GENERAL INFO

Title: prod5-8beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C9H7F3N
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -700.988779826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4563 -0.2891 -4.5570 5.7268

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7757 -59.3840 -28.5527 0.8566 -11.1275 -0.4485

JOB |

Energies

Energy Value Units
SCF Done: -700.988779826 Eh
Zero-point correction 0.146309 Eh
Thermal correction to Energy 0.157620 Eh
Thermal correction to Enthalpy 0.158565 Eh
Thermal correction to Gibbs Free Energy 0.105816 Eh
Sum of electronic and zero-point Energies -700.842471 Eh
Sum of electronic and thermal Energies -700.831159 Eh
Sum of electronic and thermal Enthalpies -700.830215 Eh
Sum of electronic and thermal Free Energies -700.882963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4563 -0.2891 -4.5570 5.7268

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7757 -59.3840 -28.5527 0.8566 -11.1275 -0.4485

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