GENERAL INFO

Title: 000245712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20F3NO
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: -897.704269151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2834 -2.0361 -1.2897 2.7306

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1890 -105.4132 -106.9837 9.0322 5.8849 -1.2201

JOB |

Energies

Energy Value Units
SCF Done: -897.704285171 Eh
Zero-point correction 0.307316 Eh
Thermal correction to Energy 0.325805 Eh
Thermal correction to Enthalpy 0.326749 Eh
Thermal correction to Gibbs Free Energy 0.258748 Eh
Sum of electronic and zero-point Energies -897.396969 Eh
Sum of electronic and thermal Energies -897.378480 Eh
Sum of electronic and thermal Enthalpies -897.377536 Eh
Sum of electronic and thermal Free Energies -897.445537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2301 2.0680 -1.2909 2.7306

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5767 -105.6807 -107.0985 8.7836 -5.6365 1.4132

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