GENERAL INFO

Title: 000111024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 F 1 N 1 O 3
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: -576.130331196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8923 -1.4688 -1.3951 3.5312

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8105 -55.8737 -61.7435 7.1064 0.5767 -0.5753

JOB |

Energies

Energy Value Units
SCF Done: -576.130327134 Eh
Zero-point correction 0.156917 Eh
Thermal correction to Energy 0.168461 Eh
Thermal correction to Enthalpy 0.169405 Eh
Thermal correction to Gibbs Free Energy 0.118456 Eh
Sum of electronic and zero-point Energies -575.973410 Eh
Sum of electronic and thermal Energies -575.961866 Eh
Sum of electronic and thermal Enthalpies -575.960922 Eh
Sum of electronic and thermal Free Energies -576.011871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8880 2.0054 0.3255 3.5310

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0793 -57.9028 -60.7766 -6.8375 2.7564 -1.8008

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