GENERAL INFO

Title: 000039430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -883.553698340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5158 -2.6154 -0.3732 7.9666

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.8698 -68.9091 -71.1008 -1.4036 -0.4607 0.5025

JOB |

Energies

Energy Value Units
SCF Done: -883.553611796 Eh
Zero-point correction 0.227513 Eh
Thermal correction to Energy 0.242095 Eh
Thermal correction to Enthalpy 0.243039 Eh
Thermal correction to Gibbs Free Energy 0.186294 Eh
Sum of electronic and zero-point Energies -883.326099 Eh
Sum of electronic and thermal Energies -883.311517 Eh
Sum of electronic and thermal Enthalpies -883.310573 Eh
Sum of electronic and thermal Free Energies -883.367317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5499 1.8443 -0.7549 6.8464

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.6428 -70.0737 -70.6271 -1.0092 3.0181 -0.8022

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