GENERAL INFO

Title: 000153985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 7 Cl 1 F 2 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: -1415.08283295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1662 -1.6099 -0.9621 1.8829

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2954 -129.9042 -132.9387 -3.4905 4.9432 -4.8731

JOB |

Energies

Energy Value Units
SCF Done: -1415.08285651 Eh
Zero-point correction 0.180094 Eh
Thermal correction to Energy 0.197144 Eh
Thermal correction to Enthalpy 0.198088 Eh
Thermal correction to Gibbs Free Energy 0.132853 Eh
Sum of electronic and zero-point Energies -1414.902762 Eh
Sum of electronic and thermal Energies -1414.885713 Eh
Sum of electronic and thermal Enthalpies -1414.884769 Eh
Sum of electronic and thermal Free Energies -1414.950003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2073 -1.3708 1.2738 1.8827

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9507 -134.3270 -127.1209 6.5201 5.8355 3.2772

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