GENERAL INFO

Title: 000145285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 F 9 N 3
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: -1562.45091886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1439 4.1502 -0.0083 5.8648

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0056 -142.7480 -144.3706 1.9343 -1.4682 -2.2833

JOB |

Energies

Energy Value Units
SCF Done: -1562.45092295 Eh
Zero-point correction 0.220909 Eh
Thermal correction to Energy 0.243766 Eh
Thermal correction to Enthalpy 0.244710 Eh
Thermal correction to Gibbs Free Energy 0.168132 Eh
Sum of electronic and zero-point Energies -1562.230014 Eh
Sum of electronic and thermal Energies -1562.207157 Eh
Sum of electronic and thermal Enthalpies -1562.206213 Eh
Sum of electronic and thermal Free Energies -1562.282791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0277 -4.2633 0.0138 5.8650

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9479 -142.2886 -144.3681 -2.7874 1.4219 -2.3343

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