GENERAL INFO

Title: 000294984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16FNO3
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: -922.259860607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4221 -0.8230 2.7187 3.7330

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2212 -115.2606 -107.1919 -3.7088 -6.1414 -2.1871

JOB |

Energies

Energy Value Units
SCF Done: -922.259806512 Eh
Zero-point correction 0.278507 Eh
Thermal correction to Energy 0.295685 Eh
Thermal correction to Enthalpy 0.296629 Eh
Thermal correction to Gibbs Free Energy 0.231130 Eh
Sum of electronic and zero-point Energies -921.981299 Eh
Sum of electronic and thermal Energies -921.964121 Eh
Sum of electronic and thermal Enthalpies -921.963177 Eh
Sum of electronic and thermal Free Energies -922.028677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3262 2.9094 -0.2482 3.7333

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0382 -107.0136 -115.0357 -4.7841 5.7876 -1.5659

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