GENERAL INFO

Title: 000223121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11FN2O
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: -709.434668525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6740 -4.0468 -2.3085 5.3718

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7456 -92.9923 -88.2427 16.8038 -2.3057 -0.4520

JOB |

Energies

Energy Value Units
SCF Done: -709.434664865 Eh
Zero-point correction 0.199119 Eh
Thermal correction to Energy 0.212671 Eh
Thermal correction to Enthalpy 0.213615 Eh
Thermal correction to Gibbs Free Energy 0.158962 Eh
Sum of electronic and zero-point Energies -709.235546 Eh
Sum of electronic and thermal Energies -709.221994 Eh
Sum of electronic and thermal Enthalpies -709.221050 Eh
Sum of electronic and thermal Free Energies -709.275703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8236 -3.9542 2.2905 5.3717

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8900 -94.6522 -88.1189 -15.7736 -2.4504 0.5276

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