GENERAL INFO

Title: 000281219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H22NO3P
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: -976.916488843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4739 -5.1247 -2.1668 5.5841

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3093 -94.1603 -99.9250 -13.6621 -2.9343 -6.5549

JOB |

Energies

Energy Value Units
SCF Done: -976.916520355 Eh
Zero-point correction 0.307892 Eh
Thermal correction to Energy 0.326955 Eh
Thermal correction to Enthalpy 0.327899 Eh
Thermal correction to Gibbs Free Energy 0.259661 Eh
Sum of electronic and zero-point Energies -976.608628 Eh
Sum of electronic and thermal Energies -976.589565 Eh
Sum of electronic and thermal Enthalpies -976.588621 Eh
Sum of electronic and thermal Free Energies -976.656860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5667 5.0760 -2.2570 5.5840

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8306 -91.3940 -100.1346 -12.7528 3.0719 6.1368

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