GENERAL INFO

Title: 000126856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 F 1 N 2 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: -863.299702087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8821 4.2592 0.2393 5.1482

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7464 -79.4320 -79.6849 13.8977 -0.4105 0.8415

JOB |

Energies

Energy Value Units
SCF Done: -863.299705528 Eh
Zero-point correction 0.224991 Eh
Thermal correction to Energy 0.240182 Eh
Thermal correction to Enthalpy 0.241127 Eh
Thermal correction to Gibbs Free Energy 0.181947 Eh
Sum of electronic and zero-point Energies -863.074715 Eh
Sum of electronic and thermal Energies -863.059523 Eh
Sum of electronic and thermal Enthalpies -863.058579 Eh
Sum of electronic and thermal Free Energies -863.117759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9885 4.1847 -0.2489 5.1483

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5642 -78.0025 -79.6821 -13.1427 -0.3663 -0.8835

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