GENERAL INFO

Title: 000009524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 F 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -352.224252558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7166 1.2520 -0.0658 5.8525

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0174 -35.6008 -35.1797 3.2459 -0.1270 0.0467

JOB |

Energies

Energy Value Units
SCF Done: -352.224276411 Eh
Zero-point correction 0.180849 Eh
Thermal correction to Energy 0.190022 Eh
Thermal correction to Enthalpy 0.190966 Eh
Thermal correction to Gibbs Free Energy 0.146837 Eh
Sum of electronic and zero-point Energies -352.043427 Eh
Sum of electronic and thermal Energies -352.034254 Eh
Sum of electronic and thermal Enthalpies -352.033310 Eh
Sum of electronic and thermal Free Energies -352.077439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7100 -0.9743 -0.0023 5.7925

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5356 -35.2306 -35.1768 -3.0553 -0.0077 0.0009

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