GENERAL INFO

Title: 000215218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22FNO10
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: -1527.98144071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2613 -1.0008 0.2305 1.0597

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6879 -147.3581 -174.2866 4.1856 4.5072 0.1691

JOB |

Energies

Energy Value Units
SCF Done: -1527.98140534 Eh
Zero-point correction 0.378133 Eh
Thermal correction to Energy 0.409458 Eh
Thermal correction to Enthalpy 0.410403 Eh
Thermal correction to Gibbs Free Energy 0.310539 Eh
Sum of electronic and zero-point Energies -1527.603273 Eh
Sum of electronic and thermal Energies -1527.571947 Eh
Sum of electronic and thermal Enthalpies -1527.571003 Eh
Sum of electronic and thermal Free Energies -1527.670866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0200 1.0477 0.1586 1.0598

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1877 -150.2700 -173.7989 6.4450 -5.6439 -0.8578

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