GENERAL INFO

Title: 000210300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16F3NO
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: -933.426067052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7604 -0.6037 1.5062 4.0956

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6223 -101.3252 -107.9482 2.2838 19.8022 -0.0056

JOB |

Energies

Energy Value Units
SCF Done: -933.426108794 Eh
Zero-point correction 0.267263 Eh
Thermal correction to Energy 0.284925 Eh
Thermal correction to Enthalpy 0.285869 Eh
Thermal correction to Gibbs Free Energy 0.219926 Eh
Sum of electronic and zero-point Energies -933.158846 Eh
Sum of electronic and thermal Energies -933.141184 Eh
Sum of electronic and thermal Enthalpies -933.140240 Eh
Sum of electronic and thermal Free Energies -933.206183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3619 1.6933 -1.6137 4.0956

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9935 -97.6218 -105.0644 -4.8925 14.5154 -1.5421

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