GENERAL INFO

Title: 000285272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11FN2O
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: -785.597999520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4293 -4.5762 -0.0017 5.1811

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0937 -82.6045 -105.1443 -2.1586 -0.0012 0.0096

JOB |

Energies

Energy Value Units
SCF Done: -785.597999036 Eh
Zero-point correction 0.212988 Eh
Thermal correction to Energy 0.227326 Eh
Thermal correction to Enthalpy 0.228271 Eh
Thermal correction to Gibbs Free Energy 0.170012 Eh
Sum of electronic and zero-point Energies -785.385011 Eh
Sum of electronic and thermal Energies -785.370673 Eh
Sum of electronic and thermal Enthalpies -785.369728 Eh
Sum of electronic and thermal Free Energies -785.427987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4312 4.5752 0.0003 5.1811

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8065 -82.5888 -105.1443 -1.8729 -0.0003 -0.0001

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