GENERAL INFO

Title: 000137181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 F 1 N 2 P 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: -709.680291370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6223 -3.0358 -0.0573 3.0994

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5330 -62.8205 -56.6222 0.4493 0.3715 0.1193

JOB |

Energies

Energy Value Units
SCF Done: -709.680278753 Eh
Zero-point correction 0.164736 Eh
Thermal correction to Energy 0.176386 Eh
Thermal correction to Enthalpy 0.177330 Eh
Thermal correction to Gibbs Free Energy 0.127751 Eh
Sum of electronic and zero-point Energies -709.515543 Eh
Sum of electronic and thermal Energies -709.503893 Eh
Sum of electronic and thermal Enthalpies -709.502949 Eh
Sum of electronic and thermal Free Energies -709.552527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7511 -2.9512 -0.5751 3.0991

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5493 -61.3930 -57.1307 -0.8437 -0.1005 -1.7141

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