GENERAL INFO

Title: /Molecules DMMP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321132
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C3H9O3P
Calculation type: Single point Structure
Method(s): RM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -686.239961101 Eh
Zero-point correction 0.127535 Eh
Thermal correction to Energy 0.137249 Eh
Thermal correction to Enthalpy 0.138193 Eh
Thermal correction to Gibbs Free Energy 0.092501 Eh
Sum of electronic and zero-point Energies -686.112426 Eh
Sum of electronic and thermal Energies -686.102712 Eh
Sum of electronic and thermal Enthalpies -686.101768 Eh
Sum of electronic and thermal Free Energies -686.147460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2448 -0.5313 -1.9339 2.0205

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9770 -41.0221 -56.7008 0.3669 -0.3326 -1.2333

Report data Creative Commons License
This HTML file Creative Commons License