GENERAL INFO

Title: 000247880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14NO3P
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: -934.072842005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5131 -0.7220 -5.3500 5.4228

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6269 -81.6564 -89.1645 -1.8497 4.6338 -4.4042

JOB |

Energies

Energy Value Units
SCF Done: -934.072860809 Eh
Zero-point correction 0.215202 Eh
Thermal correction to Energy 0.230672 Eh
Thermal correction to Enthalpy 0.231616 Eh
Thermal correction to Gibbs Free Energy 0.169522 Eh
Sum of electronic and zero-point Energies -933.857659 Eh
Sum of electronic and thermal Energies -933.842189 Eh
Sum of electronic and thermal Enthalpies -933.841245 Eh
Sum of electronic and thermal Free Energies -933.903339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2963 0.0462 -5.2654 5.4228

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0793 -81.3305 -89.4676 -1.0342 -5.5100 3.4727

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