GENERAL INFO

Title: 000038335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 N 1 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: -1014.97524646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0090 -1.2570 3.0143 3.2659

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9537 -102.0968 -109.7304 1.1527 -3.2677 6.2289

JOB |

Energies

Energy Value Units
SCF Done: -1014.97514273 Eh
Zero-point correction 0.313268 Eh
Thermal correction to Energy 0.331832 Eh
Thermal correction to Enthalpy 0.332776 Eh
Thermal correction to Gibbs Free Energy 0.268094 Eh
Sum of electronic and zero-point Energies -1014.661875 Eh
Sum of electronic and thermal Energies -1014.643311 Eh
Sum of electronic and thermal Enthalpies -1014.642367 Eh
Sum of electronic and thermal Free Energies -1014.707049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1586 2.3845 2.2254 3.2655

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4236 -106.8714 -104.2692 4.1471 2.3424 -6.7883

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