GENERAL INFO

Title: 000154403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -504.111632680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5613 0.8210 -0.1814 4.6381

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0777 -58.3631 -68.8829 -1.2211 0.6113 -3.0450

JOB |

Energies

Energy Value Units
SCF Done: -504.111635195 Eh
Zero-point correction 0.189540 Eh
Thermal correction to Energy 0.200645 Eh
Thermal correction to Enthalpy 0.201589 Eh
Thermal correction to Gibbs Free Energy 0.152838 Eh
Sum of electronic and zero-point Energies -503.922095 Eh
Sum of electronic and thermal Energies -503.910991 Eh
Sum of electronic and thermal Enthalpies -503.910046 Eh
Sum of electronic and thermal Free Energies -503.958797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5611 0.8251 0.1653 4.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1114 -58.3884 -68.8223 1.2148 0.6601 3.1442

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