GENERAL INFO

Title: 000218119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16NO3P
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: -1011.40685796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8703 2.2503 -1.0790 2.6430

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3883 -97.6335 -98.7451 2.5453 -4.9853 2.4229

JOB |

Energies

Energy Value Units
SCF Done: -1011.40689975 Eh
Zero-point correction 0.248105 Eh
Thermal correction to Energy 0.264896 Eh
Thermal correction to Enthalpy 0.265841 Eh
Thermal correction to Gibbs Free Energy 0.203616 Eh
Sum of electronic and zero-point Energies -1011.158795 Eh
Sum of electronic and thermal Energies -1011.142003 Eh
Sum of electronic and thermal Enthalpies -1011.141059 Eh
Sum of electronic and thermal Free Energies -1011.203283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9730 1.9296 -1.5204 2.6423

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0233 -96.4378 -99.2230 0.7019 -5.1023 1.6328

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