GENERAL INFO

Title: 000255618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClFN3O
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: -1338.20988249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4728 1.7303 -1.0964 3.2111

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5857 -131.6911 -116.0157 6.6322 -2.5102 -3.5414

JOB |

Energies

Energy Value Units
SCF Done: -1338.20990262 Eh
Zero-point correction 0.220298 Eh
Thermal correction to Energy 0.238704 Eh
Thermal correction to Enthalpy 0.239648 Eh
Thermal correction to Gibbs Free Energy 0.170678 Eh
Sum of electronic and zero-point Energies -1337.989604 Eh
Sum of electronic and thermal Energies -1337.971198 Eh
Sum of electronic and thermal Enthalpies -1337.970254 Eh
Sum of electronic and thermal Free Energies -1338.039225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5133 -0.4001 1.9581 3.2110

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7171 -119.5809 -127.3575 0.6871 -6.2832 -8.1981

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