GENERAL INFO

Title: 000295472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15F3N2O
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: -949.468984537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4151 -0.2225 0.5961 1.5516

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1750 -109.7425 -108.8038 12.8681 -6.4127 -1.4979

JOB |

Energies

Energy Value Units
SCF Done: -949.469041079 Eh
Zero-point correction 0.255684 Eh
Thermal correction to Energy 0.273322 Eh
Thermal correction to Enthalpy 0.274266 Eh
Thermal correction to Gibbs Free Energy 0.209222 Eh
Sum of electronic and zero-point Energies -949.213357 Eh
Sum of electronic and thermal Energies -949.195719 Eh
Sum of electronic and thermal Enthalpies -949.194775 Eh
Sum of electronic and thermal Free Energies -949.259819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4127 -0.4300 -0.4765 1.5517

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1535 -108.1666 -109.8552 -14.4879 -1.6949 1.2485

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