GENERAL INFO

Title: 000126433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 F 1 N 2 O 3
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: -899.008539008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6021 3.9992 -1.5738 4.5866

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5022 -89.4803 -101.1441 -1.5093 -14.7595 2.7809

JOB |

Energies

Energy Value Units
SCF Done: -899.008519633 Eh
Zero-point correction 0.236143 Eh
Thermal correction to Energy 0.253286 Eh
Thermal correction to Enthalpy 0.254231 Eh
Thermal correction to Gibbs Free Energy 0.191314 Eh
Sum of electronic and zero-point Energies -898.772377 Eh
Sum of electronic and thermal Energies -898.755233 Eh
Sum of electronic and thermal Enthalpies -898.754289 Eh
Sum of electronic and thermal Free Energies -898.817206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4898 3.9294 -1.8366 4.5862

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6566 -88.9108 -101.9563 -2.2920 -14.7444 2.2228

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