GENERAL INFO

Title: 000009466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 F 1 N 1 O 1
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: -622.090494072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9709 5.8595 1.9611 6.4857

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7176 -98.9027 -80.1970 -1.7927 0.7944 -4.7899

JOB |

Energies

Energy Value Units
SCF Done: -622.090486517 Eh
Zero-point correction 0.287668 Eh
Thermal correction to Energy 0.304317 Eh
Thermal correction to Enthalpy 0.305261 Eh
Thermal correction to Gibbs Free Energy 0.240706 Eh
Sum of electronic and zero-point Energies -621.802818 Eh
Sum of electronic and thermal Energies -621.786170 Eh
Sum of electronic and thermal Enthalpies -621.785225 Eh
Sum of electronic and thermal Free Energies -621.849780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9851 -5.8198 2.0625 6.4857

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7799 -99.1699 -80.3959 -2.0022 -0.7188 5.2459

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