GENERAL INFO

Title: 000261206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14F3N3O2
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: -964.460155640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7305 -0.6980 0.1613 4.7844

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4156 -101.6359 -104.9984 -5.2507 -5.1696 7.8393

JOB |

Energies

Energy Value Units
SCF Done: -964.460123105 Eh
Zero-point correction 0.237821 Eh
Thermal correction to Energy 0.254698 Eh
Thermal correction to Enthalpy 0.255642 Eh
Thermal correction to Gibbs Free Energy 0.190156 Eh
Sum of electronic and zero-point Energies -964.222302 Eh
Sum of electronic and thermal Energies -964.205425 Eh
Sum of electronic and thermal Enthalpies -964.204481 Eh
Sum of electronic and thermal Free Energies -964.269967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7240 0.2032 -0.7279 4.7840

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5856 -111.2975 -96.2674 -0.0746 7.4856 -1.1141

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