GENERAL INFO

Title: 000015643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -913.021271070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7190 0.7584 -3.0961 3.6216

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6531 -80.9213 -85.2018 -5.0380 6.3727 3.2309

JOB |

Energies

Energy Value Units
SCF Done: -913.021289611 Eh
Zero-point correction 0.205799 Eh
Thermal correction to Energy 0.220505 Eh
Thermal correction to Enthalpy 0.221449 Eh
Thermal correction to Gibbs Free Energy 0.162745 Eh
Sum of electronic and zero-point Energies -912.815491 Eh
Sum of electronic and thermal Energies -912.800785 Eh
Sum of electronic and thermal Enthalpies -912.799841 Eh
Sum of electronic and thermal Free Energies -912.858544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8008 -0.2268 -3.1337 3.6214

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7367 -80.1873 -86.1456 -3.6929 -5.3023 -2.4493

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