GENERAL INFO

Title: 000009757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -465.106739886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7171 -3.2750 -3.3742 4.7566

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6396 -51.5925 -54.8159 -0.5569 -6.3977 -1.8656

JOB |

Energies

Energy Value Units
SCF Done: -465.106762965 Eh
Zero-point correction 0.177147 Eh
Thermal correction to Energy 0.188109 Eh
Thermal correction to Enthalpy 0.189054 Eh
Thermal correction to Gibbs Free Energy 0.138363 Eh
Sum of electronic and zero-point Energies -464.929616 Eh
Sum of electronic and thermal Energies -464.918654 Eh
Sum of electronic and thermal Enthalpies -464.917709 Eh
Sum of electronic and thermal Free Energies -464.968400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8245 3.5097 3.1027 4.7565

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4722 -52.3627 -54.5265 1.9372 6.4427 -2.5489

Report data Creative Commons License
This HTML file Creative Commons License