GENERAL INFO

Title: 000243932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12FN5
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: -799.010799418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4148 0.0444 0.1872 3.4202

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5039 -90.1879 -86.9123 -10.5412 -11.4482 -3.2252

JOB |

Energies

Energy Value Units
SCF Done: -799.010761568 Eh
Zero-point correction 0.224213 Eh
Thermal correction to Energy 0.239256 Eh
Thermal correction to Enthalpy 0.240200 Eh
Thermal correction to Gibbs Free Energy 0.178303 Eh
Sum of electronic and zero-point Energies -798.786549 Eh
Sum of electronic and thermal Energies -798.771506 Eh
Sum of electronic and thermal Enthalpies -798.770562 Eh
Sum of electronic and thermal Free Energies -798.832459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3663 0.4443 0.4112 3.4203

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3368 -94.1064 -83.1838 13.6288 -6.0328 0.8851

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