GENERAL INFO

Title: 000134898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 F 1 N 3 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: -1223.17754361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1995 2.6381 -2.4795 7.1793

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9990 -150.5336 -149.6179 -2.1531 0.4540 -14.7203

JOB |

Energies

Energy Value Units
SCF Done: -1223.17751000 Eh
Zero-point correction 0.351266 Eh
Thermal correction to Energy 0.374987 Eh
Thermal correction to Enthalpy 0.375931 Eh
Thermal correction to Gibbs Free Energy 0.296983 Eh
Sum of electronic and zero-point Energies -1222.826244 Eh
Sum of electronic and thermal Energies -1222.802523 Eh
Sum of electronic and thermal Enthalpies -1222.801579 Eh
Sum of electronic and thermal Free Energies -1222.880527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2197 2.7810 2.2629 7.1791

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8833 -148.7409 -151.4456 1.8772 0.2380 14.6543

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