GENERAL INFO

Title: 000281223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H16NO3P
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: -859.162609478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2632 -1.5659 -1.7740 5.7707

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1962 -72.2550 -79.8301 -4.1271 6.5127 -3.1777

JOB |

Energies

Energy Value Units
SCF Done: -859.162561375 Eh
Zero-point correction 0.223450 Eh
Thermal correction to Energy 0.238399 Eh
Thermal correction to Enthalpy 0.239344 Eh
Thermal correction to Gibbs Free Energy 0.182779 Eh
Sum of electronic and zero-point Energies -858.939111 Eh
Sum of electronic and thermal Energies -858.924162 Eh
Sum of electronic and thermal Enthalpies -858.923218 Eh
Sum of electronic and thermal Free Energies -858.979782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4211 0.1195 -1.9738 5.7705

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5331 -76.3325 -80.0685 -5.6865 7.4092 -0.9189

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