GENERAL INFO

Title: 000243410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14FNO4
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: -881.970825870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6545 1.1027 0.3045 1.3180

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0203 -84.4897 -109.2464 9.0443 1.8044 -2.5679

JOB |

Energies

Energy Value Units
SCF Done: -881.970759040 Eh
Zero-point correction 0.242137 Eh
Thermal correction to Energy 0.257834 Eh
Thermal correction to Enthalpy 0.258778 Eh
Thermal correction to Gibbs Free Energy 0.198509 Eh
Sum of electronic and zero-point Energies -881.728622 Eh
Sum of electronic and thermal Energies -881.712925 Eh
Sum of electronic and thermal Enthalpies -881.711981 Eh
Sum of electronic and thermal Free Energies -881.772250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6010 1.1702 0.0787 1.3178

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9549 -90.3282 -104.3177 -10.3843 -0.9608 10.4474

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