GENERAL INFO

Title: 000017529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 27 N 1 O 4 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1130.92520885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.9181 2.5791 4.5132 15.7978

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.1164 -88.1714 -114.7626 -13.5999 3.0827 -2.1226

JOB |

Energies

Energy Value Units
SCF Done: -1130.92514805 Eh
Zero-point correction 0.380311 Eh
Thermal correction to Energy 0.402442 Eh
Thermal correction to Enthalpy 0.403386 Eh
Thermal correction to Gibbs Free Energy 0.327387 Eh
Sum of electronic and zero-point Energies -1130.544837 Eh
Sum of electronic and thermal Energies -1130.522706 Eh
Sum of electronic and thermal Enthalpies -1130.521762 Eh
Sum of electronic and thermal Free Energies -1130.597761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.2277 -0.4588 4.4074 15.8594

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.8317 -90.5238 -114.2851 1.4240 4.8056 0.5102

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