GENERAL INFO

Title: 000139706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 F 1 N 2 O 2
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: -516.856714814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9117 1.2441 0.8044 4.1829

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6736 -56.8177 -52.7362 -0.7697 -1.3379 -0.0322

JOB |

Energies

Energy Value Units
SCF Done: -516.856754666 Eh
Zero-point correction 0.136747 Eh
Thermal correction to Energy 0.147267 Eh
Thermal correction to Enthalpy 0.148211 Eh
Thermal correction to Gibbs Free Energy 0.101168 Eh
Sum of electronic and zero-point Energies -516.720008 Eh
Sum of electronic and thermal Energies -516.709488 Eh
Sum of electronic and thermal Enthalpies -516.708544 Eh
Sum of electronic and thermal Free Energies -516.755587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9751 0.9117 0.9298 4.1829

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9576 -56.8962 -52.7027 -0.7202 -0.9443 0.2649

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