GENERAL INFO

Title: 000296257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H30NO3P
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: -1248.12577430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5538 1.0308 1.9484 2.2727

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8805 -127.5343 -140.9500 0.1400 -1.0408 1.2155

JOB |

Energies

Energy Value Units
SCF Done: -1248.12570945 Eh
Zero-point correction 0.442745 Eh
Thermal correction to Energy 0.464985 Eh
Thermal correction to Enthalpy 0.465929 Eh
Thermal correction to Gibbs Free Energy 0.390907 Eh
Sum of electronic and zero-point Energies -1247.682965 Eh
Sum of electronic and thermal Energies -1247.660725 Eh
Sum of electronic and thermal Enthalpies -1247.659781 Eh
Sum of electronic and thermal Free Energies -1247.734802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6868 -0.8971 -1.9711 2.2719

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6041 -127.6158 -140.8217 0.0579 1.0709 1.8024

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