GENERAL INFO

Title: 000280513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15FN2O3
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: -1090.46525158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2152 -5.0517 0.0021 7.2607

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9173 -128.4436 -125.5174 0.1380 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1090.46525252 Eh
Zero-point correction 0.286065 Eh
Thermal correction to Energy 0.305112 Eh
Thermal correction to Enthalpy 0.306056 Eh
Thermal correction to Gibbs Free Energy 0.236457 Eh
Sum of electronic and zero-point Energies -1090.179188 Eh
Sum of electronic and thermal Energies -1090.160140 Eh
Sum of electronic and thermal Enthalpies -1090.159196 Eh
Sum of electronic and thermal Free Energies -1090.228795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2431 5.0227 0.0021 7.2607

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2307 -127.7558 -125.5174 -0.1906 0.0014 0.0016

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