GENERAL INFO

Title: 000298839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H22NO3P
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: -1014.95941920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8758 3.5346 -2.2566 4.5939

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5067 -96.9965 -109.0283 13.5742 -6.1399 -0.1497

JOB |

Energies

Energy Value Units
SCF Done: -1014.95936655 Eh
Zero-point correction 0.316377 Eh
Thermal correction to Energy 0.335512 Eh
Thermal correction to Enthalpy 0.336456 Eh
Thermal correction to Gibbs Free Energy 0.266366 Eh
Sum of electronic and zero-point Energies -1014.642989 Eh
Sum of electronic and thermal Energies -1014.623854 Eh
Sum of electronic and thermal Enthalpies -1014.622910 Eh
Sum of electronic and thermal Free Energies -1014.693001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1982 3.0506 2.6383 4.5933

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4943 -103.6417 -106.9355 9.9135 -5.6857 -5.9363

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