GENERAL INFO

Title: 000271239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11F4N3
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: -1102.34248122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3476 -0.1225 0.0970 3.3512

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5791 -127.8964 -118.3022 -0.8116 1.8288 0.4569

JOB |

Energies

Energy Value Units
SCF Done: -1102.34246255 Eh
Zero-point correction 0.224572 Eh
Thermal correction to Energy 0.244207 Eh
Thermal correction to Enthalpy 0.245152 Eh
Thermal correction to Gibbs Free Energy 0.174901 Eh
Sum of electronic and zero-point Energies -1102.117891 Eh
Sum of electronic and thermal Energies -1102.098255 Eh
Sum of electronic and thermal Enthalpies -1102.097311 Eh
Sum of electronic and thermal Free Energies -1102.167561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3448 -0.1972 -0.0442 3.3509

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7890 -126.1409 -120.0320 -2.3347 0.0072 -3.6525

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