GENERAL INFO

Title: 000274229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170069
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: -1396.00591566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9005 -4.8300 4.4745 6.6454

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0491 -152.5467 -141.3927 15.0516 -0.1425 5.9555

JOB |

Energies

Energy Value Units
SCF Done: -1396.00572592 Eh
Zero-point correction 0.408847 Eh
Thermal correction to Energy 0.431478 Eh
Thermal correction to Enthalpy 0.432422 Eh
Thermal correction to Gibbs Free Energy 0.356025 Eh
Sum of electronic and zero-point Energies -1395.596879 Eh
Sum of electronic and thermal Energies -1395.574248 Eh
Sum of electronic and thermal Enthalpies -1395.573304 Eh
Sum of electronic and thermal Free Energies -1395.649701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8288 5.9085 2.9275 6.6458

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9578 -146.5342 -147.1480 -4.5734 -13.7734 -8.4550

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