GENERAL INFO

Title: 000158903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 F 1 N 1 O 4
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: -1112.72099185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6808 -0.3209 1.8474 4.1308

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6470 -130.3161 -133.9037 18.9776 -14.5792 -3.9544

JOB |

Energies

Energy Value Units
SCF Done: -1112.72093258 Eh
Zero-point correction 0.319041 Eh
Thermal correction to Energy 0.341225 Eh
Thermal correction to Enthalpy 0.342169 Eh
Thermal correction to Gibbs Free Energy 0.261786 Eh
Sum of electronic and zero-point Energies -1112.401891 Eh
Sum of electronic and thermal Energies -1112.379708 Eh
Sum of electronic and thermal Enthalpies -1112.378763 Eh
Sum of electronic and thermal Free Energies -1112.459146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8576 -1.4590 0.2391 4.1312

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7749 -126.9369 -133.7360 20.5531 12.6640 4.9665

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