GENERAL INFO

Title: 000119322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 5 Cl 2 F 3 N 4
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: -1859.53110394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4251 0.0989 -2.2174 4.0814

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5914 -124.8549 -123.0713 -0.3913 3.6671 0.0407

JOB |

Energies

Energy Value Units
SCF Done: -1859.53110424 Eh
Zero-point correction 0.146507 Eh
Thermal correction to Energy 0.163224 Eh
Thermal correction to Enthalpy 0.164168 Eh
Thermal correction to Gibbs Free Energy 0.101147 Eh
Sum of electronic and zero-point Energies -1859.384597 Eh
Sum of electronic and thermal Energies -1859.367880 Eh
Sum of electronic and thermal Enthalpies -1859.366936 Eh
Sum of electronic and thermal Free Energies -1859.429958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4207 0.0818 2.2248 4.0814

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6880 -124.8534 -123.0539 0.2969 3.2287 -0.0543

Report data Creative Commons License
This HTML file Creative Commons License