GENERAL INFO

Title: 000076393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 N 1 O 5 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: -1395.91843186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8794 1.6456 -4.5601 10.1166

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.0392 -142.1345 -150.7788 -7.3286 2.8472 -3.8979

JOB |

Energies

Energy Value Units
SCF Done: -1395.91835300 Eh
Zero-point correction 0.400041 Eh
Thermal correction to Energy 0.426549 Eh
Thermal correction to Enthalpy 0.427494 Eh
Thermal correction to Gibbs Free Energy 0.336326 Eh
Sum of electronic and zero-point Energies -1395.518312 Eh
Sum of electronic and thermal Energies -1395.491804 Eh
Sum of electronic and thermal Enthalpies -1395.490859 Eh
Sum of electronic and thermal Free Energies -1395.582027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8862 2.1534 -4.3314 10.1174

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.4171 -141.2130 -151.3930 -7.8058 2.7292 -2.5374

Report data Creative Commons License
This HTML file Creative Commons License