GENERAL INFO

Title: 000245271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H3ClF3N3
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: -1115.38296925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2542 4.4551 0.1840 7.6809

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4784 -69.7776 -76.0514 -10.1067 -0.4278 0.3367

JOB |

Energies

Energy Value Units
SCF Done: -1115.38298198 Eh
Zero-point correction 0.085050 Eh
Thermal correction to Energy 0.095729 Eh
Thermal correction to Enthalpy 0.096673 Eh
Thermal correction to Gibbs Free Energy 0.046913 Eh
Sum of electronic and zero-point Energies -1115.297932 Eh
Sum of electronic and thermal Energies -1115.287253 Eh
Sum of electronic and thermal Enthalpies -1115.286309 Eh
Sum of electronic and thermal Free Energies -1115.336069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7339 6.0486 -0.0017 7.6809

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0493 -61.9995 -76.0678 -8.7191 -0.0089 0.0061

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