GENERAL INFO

Title: 000130023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 22 N 1 O 2 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: -901.775378325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0580 1.4733 -1.3557 2.2645

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7674 -90.3772 -93.7461 -6.1266 -2.1108 6.2816

JOB |

Energies

Energy Value Units
SCF Done: -901.775330240 Eh
Zero-point correction 0.304157 Eh
Thermal correction to Energy 0.323185 Eh
Thermal correction to Enthalpy 0.324129 Eh
Thermal correction to Gibbs Free Energy 0.253463 Eh
Sum of electronic and zero-point Energies -901.471173 Eh
Sum of electronic and thermal Energies -901.452145 Eh
Sum of electronic and thermal Enthalpies -901.451201 Eh
Sum of electronic and thermal Free Energies -901.521867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0655 -1.3121 1.5069 2.2644

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5748 -89.0953 -95.0929 6.4471 1.4246 5.7414

Report data Creative Commons License
This HTML file Creative Commons License