GENERAL INFO

Title: 000263569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20NO3P
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: -1280.19482125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8394 0.0678 3.6071 4.0496

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8717 -131.1467 -138.5344 5.0678 9.5089 6.6234

JOB |

Energies

Energy Value Units
SCF Done: -1280.19490870 Eh
Zero-point correction 0.334901 Eh
Thermal correction to Energy 0.356921 Eh
Thermal correction to Enthalpy 0.357865 Eh
Thermal correction to Gibbs Free Energy 0.281560 Eh
Sum of electronic and zero-point Energies -1279.860008 Eh
Sum of electronic and thermal Energies -1279.837988 Eh
Sum of electronic and thermal Enthalpies -1279.837044 Eh
Sum of electronic and thermal Free Energies -1279.913349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7716 -0.3338 3.6253 4.0488

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2487 -130.5647 -139.6709 4.6297 -8.2382 -4.9537

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