GENERAL INFO

Title: 000291682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181680
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: -773.287374809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2749 0.4547 -0.5811 5.3262

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8471 -75.9910 -67.5968 1.9059 -1.4077 3.2341

JOB |

Energies

Energy Value Units
SCF Done: -773.287380584 Eh
Zero-point correction 0.117699 Eh
Thermal correction to Energy 0.130079 Eh
Thermal correction to Enthalpy 0.131023 Eh
Thermal correction to Gibbs Free Energy 0.077265 Eh
Sum of electronic and zero-point Energies -773.169682 Eh
Sum of electronic and thermal Energies -773.157302 Eh
Sum of electronic and thermal Enthalpies -773.156358 Eh
Sum of electronic and thermal Free Energies -773.210116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2629 -0.4936 0.6545 5.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3256 -75.5021 -68.2572 -1.5932 1.7577 3.9234

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