GENERAL INFO

Title: 000252249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26NO5P
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: -1395.99199152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4208 0.1569 -5.2637 5.2828

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7120 -130.3607 -150.6918 1.9093 -5.2042 3.5633

JOB |

Energies

Energy Value Units
SCF Done: -1395.99188383 Eh
Zero-point correction 0.401117 Eh
Thermal correction to Energy 0.427699 Eh
Thermal correction to Enthalpy 0.428643 Eh
Thermal correction to Gibbs Free Energy 0.342230 Eh
Sum of electronic and zero-point Energies -1395.590767 Eh
Sum of electronic and thermal Energies -1395.564185 Eh
Sum of electronic and thermal Enthalpies -1395.563241 Eh
Sum of electronic and thermal Free Energies -1395.649654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1435 0.0948 5.2802 5.2830

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0007 -129.5306 -150.2469 -1.8607 -6.1696 -1.1457

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