GENERAL INFO

Title: 000231261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9FN2O4
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: -1009.75814922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3977 -3.6998 -8.0241 8.8449

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2690 -113.8364 -107.7743 8.6369 20.3779 5.0773

JOB |

Energies

Energy Value Units
SCF Done: -1009.75815220 Eh
Zero-point correction 0.201452 Eh
Thermal correction to Energy 0.218154 Eh
Thermal correction to Enthalpy 0.219098 Eh
Thermal correction to Gibbs Free Energy 0.155502 Eh
Sum of electronic and zero-point Energies -1009.556700 Eh
Sum of electronic and thermal Energies -1009.539998 Eh
Sum of electronic and thermal Enthalpies -1009.539054 Eh
Sum of electronic and thermal Free Energies -1009.602650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5993 8.8247 0.0166 8.8451

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5575 -97.7053 -116.6196 15.6857 -0.0042 -0.0231

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