GENERAL INFO

Title: 000009397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 F 27 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: -3204.69314968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3902 -0.1797 0.4964 0.6565

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.4148 -226.5933 -227.7849 -0.1095 0.3607 0.8228

JOB |

Energies

Energy Value Units
SCF Done: -3204.69304477 Eh
Zero-point correction 0.142614 Eh
Thermal correction to Energy 0.181978 Eh
Thermal correction to Enthalpy 0.182922 Eh
Thermal correction to Gibbs Free Energy 0.068348 Eh
Sum of electronic and zero-point Energies -3204.550430 Eh
Sum of electronic and thermal Energies -3204.511066 Eh
Sum of electronic and thermal Enthalpies -3204.510122 Eh
Sum of electronic and thermal Free Energies -3204.624697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4679 -0.0177 -0.4600 0.6563

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.1935 -226.7664 -227.8508 0.3143 0.0638 0.8894

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