GENERAL INFO

Title: 000183676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 1 F 10 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: -1205.05798255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6546 -1.4262 0.2963 1.5970

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1035 -83.3503 -85.7277 -4.2862 1.5034 -2.2696

JOB |

Energies

Energy Value Units
SCF Done: -1205.05793893 Eh
Zero-point correction 0.064522 Eh
Thermal correction to Energy 0.078797 Eh
Thermal correction to Enthalpy 0.079742 Eh
Thermal correction to Gibbs Free Energy 0.022215 Eh
Sum of electronic and zero-point Energies -1204.993417 Eh
Sum of electronic and thermal Energies -1204.979142 Eh
Sum of electronic and thermal Enthalpies -1204.978197 Eh
Sum of electronic and thermal Free Energies -1205.035724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2388 -1.0595 -1.1708 1.5969

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1956 -85.3249 -81.6817 2.0512 2.7093 2.8579

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