GENERAL INFO

Title: 000285083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H26NO4P
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: -1130.54190019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1051 3.2802 -2.6826 5.2533

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3486 -114.5794 -120.8999 3.1648 -0.5724 3.5243

JOB |

Energies

Energy Value Units
SCF Done: -1130.54195580 Eh
Zero-point correction 0.368961 Eh
Thermal correction to Energy 0.392463 Eh
Thermal correction to Enthalpy 0.393407 Eh
Thermal correction to Gibbs Free Energy 0.311586 Eh
Sum of electronic and zero-point Energies -1130.172995 Eh
Sum of electronic and thermal Energies -1130.149493 Eh
Sum of electronic and thermal Enthalpies -1130.148549 Eh
Sum of electronic and thermal Free Energies -1130.230370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8360 2.9352 -2.0648 5.2530

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0290 -113.7755 -120.1588 6.5419 -5.9590 2.8863

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