GENERAL INFO

Title: 000133804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -594.291432507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7873 -0.0669 -4.1464 4.5157

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9571 -62.4058 -66.1304 -3.7844 0.8392 -2.8885

JOB |

Energies

Energy Value Units
SCF Done: -594.291424912 Eh
Zero-point correction 0.173352 Eh
Thermal correction to Energy 0.186388 Eh
Thermal correction to Enthalpy 0.187332 Eh
Thermal correction to Gibbs Free Energy 0.133163 Eh
Sum of electronic and zero-point Energies -594.118073 Eh
Sum of electronic and thermal Energies -594.105037 Eh
Sum of electronic and thermal Enthalpies -594.104093 Eh
Sum of electronic and thermal Free Energies -594.158262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8080 0.1348 4.1358 4.5158

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0774 -62.3431 -65.6235 3.8063 -0.7440 -2.7265

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