GENERAL INFO

Title: 000133803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 F 1 N 2
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: -405.932736872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5247 -2.7102 -1.3033 3.0527

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1590 -49.1161 -47.1763 -4.4949 3.5790 3.1888

JOB |

Energies

Energy Value Units
SCF Done: -405.932744112 Eh
Zero-point correction 0.160459 Eh
Thermal correction to Energy 0.170618 Eh
Thermal correction to Enthalpy 0.171562 Eh
Thermal correction to Gibbs Free Energy 0.124611 Eh
Sum of electronic and zero-point Energies -405.772285 Eh
Sum of electronic and thermal Energies -405.762126 Eh
Sum of electronic and thermal Enthalpies -405.761182 Eh
Sum of electronic and thermal Free Energies -405.808133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5539 2.5695 -1.5531 3.0530

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2547 -49.7729 -46.7203 -4.7540 -3.1490 -2.6970

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