GENERAL INFO

Title: 000289621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14NO3P
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: -857.905224309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1211 0.8999 3.8690 4.1274

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6799 -65.8754 -87.4252 -6.6095 -1.8369 -0.8192

JOB |

Energies

Energy Value Units
SCF Done: -857.905268177 Eh
Zero-point correction 0.202102 Eh
Thermal correction to Energy 0.216523 Eh
Thermal correction to Enthalpy 0.217467 Eh
Thermal correction to Gibbs Free Energy 0.159254 Eh
Sum of electronic and zero-point Energies -857.703166 Eh
Sum of electronic and thermal Energies -857.688745 Eh
Sum of electronic and thermal Enthalpies -857.687801 Eh
Sum of electronic and thermal Free Energies -857.746014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7091 -1.3886 -3.4915 4.1279

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8323 -61.7639 -86.2151 -6.7920 5.6013 -1.5625

Report data Creative Commons License
This HTML file Creative Commons License