GENERAL INFO

Title: 000027385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 F 1 N 1 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: -846.054587509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9294 -0.2918 -0.4692 1.0813

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1629 -105.5555 -102.5524 -18.9105 11.1191 1.0983

JOB |

Energies

Energy Value Units
SCF Done: -846.054572534 Eh
Zero-point correction 0.262246 Eh
Thermal correction to Energy 0.280439 Eh
Thermal correction to Enthalpy 0.281383 Eh
Thermal correction to Gibbs Free Energy 0.213229 Eh
Sum of electronic and zero-point Energies -845.792327 Eh
Sum of electronic and thermal Energies -845.774134 Eh
Sum of electronic and thermal Enthalpies -845.773190 Eh
Sum of electronic and thermal Free Energies -845.841343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9275 -0.0167 -0.5555 1.0813

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8865 -104.1316 -102.6557 -22.4500 -0.9862 -0.7688

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