GENERAL INFO

Title: 000243931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10FN5
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: -797.803849949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1537 0.7460 0.0290 3.2409

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1507 -75.2780 -103.6076 1.9430 0.0789 0.9799

JOB |

Energies

Energy Value Units
SCF Done: -797.803850456 Eh
Zero-point correction 0.201215 Eh
Thermal correction to Energy 0.215804 Eh
Thermal correction to Enthalpy 0.216748 Eh
Thermal correction to Gibbs Free Energy 0.158390 Eh
Sum of electronic and zero-point Energies -797.602636 Eh
Sum of electronic and thermal Energies -797.588046 Eh
Sum of electronic and thermal Enthalpies -797.587102 Eh
Sum of electronic and thermal Free Energies -797.645460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1538 0.7464 0.0024 3.2409

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3461 -75.2573 -103.6413 -1.9948 0.0269 -0.0382

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