GENERAL INFO

Title: 000285145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H3F3N4
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: -633.903876891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5738 -4.9224 -0.0112 4.9557

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1271 -54.9721 -55.5114 5.4930 0.0319 -0.0150

JOB |

Energies

Energy Value Units
SCF Done: -633.903860834 Eh
Zero-point correction 0.074602 Eh
Thermal correction to Energy 0.083730 Eh
Thermal correction to Enthalpy 0.084674 Eh
Thermal correction to Gibbs Free Energy 0.038567 Eh
Sum of electronic and zero-point Energies -633.829259 Eh
Sum of electronic and thermal Energies -633.820131 Eh
Sum of electronic and thermal Enthalpies -633.819187 Eh
Sum of electronic and thermal Free Energies -633.865293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2673 4.9485 -0.0032 4.9558

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4620 -56.3310 -55.5114 6.7970 -0.0004 -0.0011

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