GENERAL INFO

Title: 000009957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 F 1 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: -425.620632058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0485 -1.1238 -0.0297 3.2492

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0371 -49.3704 -56.9172 5.0975 0.0202 0.0882

JOB |

Energies

Energy Value Units
SCF Done: -425.620623532 Eh
Zero-point correction 0.133814 Eh
Thermal correction to Energy 0.142569 Eh
Thermal correction to Enthalpy 0.143513 Eh
Thermal correction to Gibbs Free Energy 0.100492 Eh
Sum of electronic and zero-point Energies -425.486810 Eh
Sum of electronic and thermal Energies -425.478055 Eh
Sum of electronic and thermal Enthalpies -425.477111 Eh
Sum of electronic and thermal Free Energies -425.520131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0177 -1.2046 -0.0033 3.2492

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6621 -49.5811 -56.9181 4.7544 -0.0206 -0.0071

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