GENERAL INFO

Title: 000120916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -820.174956743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8753 -0.1486 -0.2262 4.8828

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7774 -90.5097 -96.5642 2.8887 4.7146 3.4383

JOB |

Energies

Energy Value Units
SCF Done: -820.174913691 Eh
Zero-point correction 0.256372 Eh
Thermal correction to Energy 0.272088 Eh
Thermal correction to Enthalpy 0.273032 Eh
Thermal correction to Gibbs Free Energy 0.211947 Eh
Sum of electronic and zero-point Energies -819.918542 Eh
Sum of electronic and thermal Energies -819.902826 Eh
Sum of electronic and thermal Enthalpies -819.901881 Eh
Sum of electronic and thermal Free Energies -819.962967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8779 -0.1838 0.1201 4.8829

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0024 -89.7492 -97.4792 -3.3958 4.4161 -2.5248

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