GENERAL INFO

Title: 000256719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11F2NO3
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: -752.567123288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4144 2.9736 3.0649 4.9056

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1462 -74.4701 -82.8309 5.6711 -4.4729 2.6793

JOB |

Energies

Energy Value Units
SCF Done: -752.567114631 Eh
Zero-point correction 0.179448 Eh
Thermal correction to Energy 0.194433 Eh
Thermal correction to Enthalpy 0.195378 Eh
Thermal correction to Gibbs Free Energy 0.135708 Eh
Sum of electronic and zero-point Energies -752.387667 Eh
Sum of electronic and thermal Energies -752.372681 Eh
Sum of electronic and thermal Enthalpies -752.371737 Eh
Sum of electronic and thermal Free Energies -752.431407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2766 -4.2573 -0.8707 4.9057

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2359 -75.6904 -81.9439 -2.9460 6.1435 -1.6275

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