GENERAL INFO

Title: 000013378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 Cl 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -771.999704703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2312 1.2100 1.4016 1.8660

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2580 -48.0279 -46.8319 0.9053 0.2198 1.1508

JOB |

Energies

Energy Value Units
SCF Done: -771.999706510 Eh
Zero-point correction 0.130817 Eh
Thermal correction to Energy 0.139707 Eh
Thermal correction to Enthalpy 0.140652 Eh
Thermal correction to Gibbs Free Energy 0.094969 Eh
Sum of electronic and zero-point Energies -771.868889 Eh
Sum of electronic and thermal Energies -771.859999 Eh
Sum of electronic and thermal Enthalpies -771.859055 Eh
Sum of electronic and thermal Free Energies -771.904738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2793 1.3802 1.2240 1.8658

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9324 -47.7419 -47.0298 2.0746 1.2284 1.3190

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