GENERAL INFO

Title: 000187450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 F 1 N 1 O 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: -842.742638941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7947 -1.4330 0.8692 6.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7268 -61.0174 -71.0715 3.6749 0.7429 -1.2364

JOB |

Energies

Energy Value Units
SCF Done: -842.742610285 Eh
Zero-point correction 0.165618 Eh
Thermal correction to Energy 0.177016 Eh
Thermal correction to Enthalpy 0.177960 Eh
Thermal correction to Gibbs Free Energy 0.128989 Eh
Sum of electronic and zero-point Energies -842.576993 Eh
Sum of electronic and thermal Energies -842.565594 Eh
Sum of electronic and thermal Enthalpies -842.564650 Eh
Sum of electronic and thermal Free Energies -842.613621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6779 1.8737 -0.9352 6.9986

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9677 -61.4146 -70.9968 -4.3392 -1.3801 -0.8276

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