GENERAL INFO

Title: 000279131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H20NO3P
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: -975.685664905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5728 -0.0186 3.0460 3.4281

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0442 -83.7293 -101.6676 -3.8124 -5.6190 -0.5356

JOB |

Energies

Energy Value Units
SCF Done: -975.685762082 Eh
Zero-point correction 0.283992 Eh
Thermal correction to Energy 0.303119 Eh
Thermal correction to Enthalpy 0.304063 Eh
Thermal correction to Gibbs Free Energy 0.235808 Eh
Sum of electronic and zero-point Energies -975.401770 Eh
Sum of electronic and thermal Energies -975.382643 Eh
Sum of electronic and thermal Enthalpies -975.381699 Eh
Sum of electronic and thermal Free Energies -975.449954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4060 0.2101 -3.1190 3.4277

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3366 -85.8921 -102.5239 1.9163 5.2225 1.1479

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