GENERAL INFO

Title: 000269551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17N2O3P
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: -990.502376348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7542 -4.6067 -2.1092 5.1224

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2227 -104.1921 -93.8861 5.2669 -2.6670 -7.6533

JOB |

Energies

Energy Value Units
SCF Done: -990.502334164 Eh
Zero-point correction 0.253669 Eh
Thermal correction to Energy 0.270086 Eh
Thermal correction to Enthalpy 0.271031 Eh
Thermal correction to Gibbs Free Energy 0.209965 Eh
Sum of electronic and zero-point Energies -990.248665 Eh
Sum of electronic and thermal Energies -990.232248 Eh
Sum of electronic and thermal Enthalpies -990.231303 Eh
Sum of electronic and thermal Free Energies -990.292369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8602 4.2705 2.6944 5.1223

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4615 -101.3994 -96.0676 -4.3780 1.1186 -7.9007

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