GENERAL INFO

Title: 000136310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 F 2 N 1 O 1 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: -708.600536963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0829 0.0281 -2.3880 2.3896

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8234 -41.5242 -37.4203 0.0814 2.4281 -0.1438

JOB |

Energies

Energy Value Units
SCF Done: -708.600539937 Eh
Zero-point correction 0.017682 Eh
Thermal correction to Energy 0.024232 Eh
Thermal correction to Enthalpy 0.025176 Eh
Thermal correction to Gibbs Free Energy -0.014153 Eh
Sum of electronic and zero-point Energies -708.582858 Eh
Sum of electronic and thermal Energies -708.576308 Eh
Sum of electronic and thermal Enthalpies -708.575364 Eh
Sum of electronic and thermal Free Energies -708.614693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0431 -0.0074 2.3893 2.3897

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5728 -41.5244 -37.9781 0.0112 2.1428 0.0047

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