GENERAL INFO

Title: 000103998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: -975.711549756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7903 0.5181 1.1506 1.4889

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1408 -88.2201 -99.8258 -0.1971 -1.9543 3.8760

JOB |

Energies

Energy Value Units
SCF Done: -975.711400900 Eh
Zero-point correction 0.287484 Eh
Thermal correction to Energy 0.304919 Eh
Thermal correction to Enthalpy 0.305864 Eh
Thermal correction to Gibbs Free Energy 0.238761 Eh
Sum of electronic and zero-point Energies -975.423917 Eh
Sum of electronic and thermal Energies -975.406481 Eh
Sum of electronic and thermal Enthalpies -975.405537 Eh
Sum of electronic and thermal Free Energies -975.472640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8645 0.7552 -0.9503 1.4902

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2151 -86.6439 -101.3710 1.7481 -0.1728 1.2645

Report data Creative Commons License
This HTML file Creative Commons License