GENERAL INFO

Title: 000251010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10F3NO3
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: -965.954067115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8565 0.1758 -2.1171 5.3008

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3095 -107.1680 -105.9454 5.0747 4.4924 -5.8900

JOB |

Energies

Energy Value Units
SCF Done: -965.953988968 Eh
Zero-point correction 0.190262 Eh
Thermal correction to Energy 0.207424 Eh
Thermal correction to Enthalpy 0.208368 Eh
Thermal correction to Gibbs Free Energy 0.143242 Eh
Sum of electronic and zero-point Energies -965.763727 Eh
Sum of electronic and thermal Energies -965.746565 Eh
Sum of electronic and thermal Enthalpies -965.745621 Eh
Sum of electronic and thermal Free Energies -965.810747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7473 1.2928 -1.9710 5.3003

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5440 -112.3790 -102.7113 0.6812 -2.8208 3.9623

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