GENERAL INFO

Title: 000277652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14F3NO5
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: -1080.50926915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7741 -2.1138 2.5648 5.0289

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6766 -90.1670 -109.5498 4.1451 7.1550 -5.7487

JOB |

Energies

Energy Value Units
SCF Done: -1080.50926216 Eh
Zero-point correction 0.237478 Eh
Thermal correction to Energy 0.257435 Eh
Thermal correction to Enthalpy 0.258379 Eh
Thermal correction to Gibbs Free Energy 0.188117 Eh
Sum of electronic and zero-point Energies -1080.271784 Eh
Sum of electronic and thermal Energies -1080.251827 Eh
Sum of electronic and thermal Enthalpies -1080.250883 Eh
Sum of electronic and thermal Free Energies -1080.321145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9246 2.2473 2.1985 5.0285

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3460 -89.2845 -111.5157 4.1817 -7.5439 2.2757

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