GENERAL INFO

Title: 000276735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6F3NO3
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: -773.290497869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8544 -0.3341 -0.1802 5.8667

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4972 -72.3350 -66.9281 -2.4768 1.1039 3.1465

JOB |

Energies

Energy Value Units
SCF Done: -773.290469248 Eh
Zero-point correction 0.118506 Eh
Thermal correction to Energy 0.130705 Eh
Thermal correction to Enthalpy 0.131649 Eh
Thermal correction to Gibbs Free Energy 0.076794 Eh
Sum of electronic and zero-point Energies -773.171964 Eh
Sum of electronic and thermal Energies -773.159764 Eh
Sum of electronic and thermal Enthalpies -773.158820 Eh
Sum of electronic and thermal Free Energies -773.213675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8365 -0.1854 -0.5660 5.8668

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0168 -71.1159 -68.4435 1.8927 1.8204 -4.0363

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