GENERAL INFO

Title: 000129665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 F 1 N 1 O 4
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: -689.351450106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2685 0.9982 -1.0121 1.4467

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3359 -78.4485 -61.5304 4.2345 4.5898 6.1783

JOB |

Energies

Energy Value Units
SCF Done: -689.351438434 Eh
Zero-point correction 0.166084 Eh
Thermal correction to Energy 0.179386 Eh
Thermal correction to Enthalpy 0.180331 Eh
Thermal correction to Gibbs Free Energy 0.124954 Eh
Sum of electronic and zero-point Energies -689.185354 Eh
Sum of electronic and thermal Energies -689.172052 Eh
Sum of electronic and thermal Enthalpies -689.171108 Eh
Sum of electronic and thermal Free Energies -689.226485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2359 -0.6189 1.2863 1.4468

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4950 -72.8591 -67.0330 -5.2490 -2.8579 10.1407

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