GENERAL INFO

Title: 000261205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169346
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: -964.465195010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0080 -0.3656 -2.0146 2.8678

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8729 -109.5765 -97.1499 -6.4886 6.9262 -4.1821

JOB |

Energies

Energy Value Units
SCF Done: -964.465164341 Eh
Zero-point correction 0.238220 Eh
Thermal correction to Energy 0.255033 Eh
Thermal correction to Enthalpy 0.255977 Eh
Thermal correction to Gibbs Free Energy 0.191448 Eh
Sum of electronic and zero-point Energies -964.226944 Eh
Sum of electronic and thermal Energies -964.210131 Eh
Sum of electronic and thermal Enthalpies -964.209187 Eh
Sum of electronic and thermal Free Energies -964.273716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0450 -0.3434 -1.9812 2.8679

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6782 -110.7152 -96.6146 -5.5307 7.1607 -3.0511

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