GENERAL INFO

Title: 000067645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 F 21 N 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: -2492.00163172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 0.0221 -0.6077 0.6081

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3152 -176.2978 -175.3466 0.0183 0.0055 -0.0069

JOB |

Energies

Energy Value Units
SCF Done: -2492.00165860 Eh
Zero-point correction 0.109795 Eh
Thermal correction to Energy 0.139907 Eh
Thermal correction to Enthalpy 0.140851 Eh
Thermal correction to Gibbs Free Energy 0.048443 Eh
Sum of electronic and zero-point Energies -2491.891863 Eh
Sum of electronic and thermal Energies -2491.861751 Eh
Sum of electronic and thermal Enthalpies -2491.860807 Eh
Sum of electronic and thermal Free Energies -2491.953216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 0.0084 -0.6079 0.6079

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3169 -176.2952 -175.3615 0.0169 0.0072 0.0161

Report data Creative Commons License
This HTML file Creative Commons License