GENERAL INFO

Title: 000201466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 F 1 N 3 O 5
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: -1297.23466686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2547 -8.5856 -0.5249 8.6054

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9226 -169.1526 -155.5371 -8.2133 -8.8363 4.5807

JOB |

Energies

Energy Value Units
SCF Done: -1297.23469383 Eh
Zero-point correction 0.333542 Eh
Thermal correction to Energy 0.358188 Eh
Thermal correction to Enthalpy 0.359132 Eh
Thermal correction to Gibbs Free Energy 0.275231 Eh
Sum of electronic and zero-point Energies -1296.901151 Eh
Sum of electronic and thermal Energies -1296.876506 Eh
Sum of electronic and thermal Enthalpies -1296.875561 Eh
Sum of electronic and thermal Free Energies -1296.959463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4573 -8.5431 -0.9245 8.6052

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0979 -170.5104 -154.5651 -4.1558 -10.4871 4.7585

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