GENERAL INFO

Title: 000147702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 26 N 3 O 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1126.71133726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6363 0.8949 -1.1958 3.0300

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2413 -105.9597 -122.9290 5.0424 10.2417 -3.7464

JOB |

Energies

Energy Value Units
SCF Done: -1126.71125670 Eh
Zero-point correction 0.369478 Eh
Thermal correction to Energy 0.391702 Eh
Thermal correction to Enthalpy 0.392646 Eh
Thermal correction to Gibbs Free Energy 0.318334 Eh
Sum of electronic and zero-point Energies -1126.341779 Eh
Sum of electronic and thermal Energies -1126.319555 Eh
Sum of electronic and thermal Enthalpies -1126.318611 Eh
Sum of electronic and thermal Free Energies -1126.392923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6272 1.0055 1.1206 3.0280

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8037 -105.2480 -121.3473 -0.8469 12.0434 -2.7097

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