GENERAL INFO

Title: 000271174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H19N2O3P
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: -1029.80002321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6092 -2.0745 5.4482 5.8616

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7526 -96.7879 -115.3977 -0.8217 7.5100 4.2104

JOB |

Energies

Energy Value Units
SCF Done: -1029.79996180 Eh
Zero-point correction 0.284517 Eh
Thermal correction to Energy 0.301485 Eh
Thermal correction to Enthalpy 0.302429 Eh
Thermal correction to Gibbs Free Energy 0.238752 Eh
Sum of electronic and zero-point Energies -1029.515445 Eh
Sum of electronic and thermal Energies -1029.498477 Eh
Sum of electronic and thermal Enthalpies -1029.497533 Eh
Sum of electronic and thermal Free Energies -1029.561210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9442 -5.6919 1.0344 5.8617

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3774 -114.2234 -96.5895 5.5826 2.1669 3.1363

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