GENERAL INFO

Title: 000251095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14FNO5
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: -1185.47912490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0333 0.4348 -0.3948 1.1885

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8665 -137.2651 -128.7412 15.3148 11.3256 12.0272

JOB |

Energies

Energy Value Units
SCF Done: -1185.47909287 Eh
Zero-point correction 0.276940 Eh
Thermal correction to Energy 0.299433 Eh
Thermal correction to Enthalpy 0.300377 Eh
Thermal correction to Gibbs Free Energy 0.222325 Eh
Sum of electronic and zero-point Energies -1185.202153 Eh
Sum of electronic and thermal Energies -1185.179660 Eh
Sum of electronic and thermal Enthalpies -1185.178716 Eh
Sum of electronic and thermal Free Energies -1185.256768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0187 -0.0264 -0.6108 1.1881

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0599 -120.8042 -145.0946 18.5032 2.7970 -4.8408

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