GENERAL INFO

Title: 000182612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 14 N 1 O 3 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: -819.932159079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3033 0.5198 -0.6661 0.8977

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0336 -63.7209 -79.6283 -0.1950 0.0245 3.0850

JOB |

Energies

Energy Value Units
SCF Done: -819.932173413 Eh
Zero-point correction 0.196047 Eh
Thermal correction to Energy 0.210256 Eh
Thermal correction to Enthalpy 0.211200 Eh
Thermal correction to Gibbs Free Energy 0.155167 Eh
Sum of electronic and zero-point Energies -819.736127 Eh
Sum of electronic and thermal Energies -819.721918 Eh
Sum of electronic and thermal Enthalpies -819.720974 Eh
Sum of electronic and thermal Free Energies -819.777006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2654 0.6313 -0.5807 0.8978

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0729 -64.7367 -78.4667 -0.1050 -0.0158 5.0990

Report data Creative Commons License
This HTML file Creative Commons License