GENERAL INFO

Title: 000253450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9FN2O3
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: -858.594643572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9396 0.8741 3.8154 4.3684

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4281 -101.2739 -89.1301 -5.8212 -4.5620 -0.7123

JOB |

Energies

Energy Value Units
SCF Done: -858.594663326 Eh
Zero-point correction 0.187656 Eh
Thermal correction to Energy 0.202051 Eh
Thermal correction to Enthalpy 0.202995 Eh
Thermal correction to Gibbs Free Energy 0.144843 Eh
Sum of electronic and zero-point Energies -858.407007 Eh
Sum of electronic and thermal Energies -858.392612 Eh
Sum of electronic and thermal Enthalpies -858.391668 Eh
Sum of electronic and thermal Free Energies -858.449820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0079 3.8154 -0.7025 4.3684

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6685 -90.6192 -97.9294 7.6448 1.2176 -4.7066

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