GENERAL INFO

Title: 000245847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17N2O3P
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: -1066.63844551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0366 0.1294 -3.2061 3.2089

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1943 -97.0521 -110.0591 0.2275 12.1460 -2.5912

JOB |

Energies

Energy Value Units
SCF Done: -1066.63842970 Eh
Zero-point correction 0.264640 Eh
Thermal correction to Energy 0.282417 Eh
Thermal correction to Enthalpy 0.283361 Eh
Thermal correction to Gibbs Free Energy 0.216638 Eh
Sum of electronic and zero-point Energies -1066.373790 Eh
Sum of electronic and thermal Energies -1066.356013 Eh
Sum of electronic and thermal Enthalpies -1066.355068 Eh
Sum of electronic and thermal Free Energies -1066.421791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1105 0.9263 -3.0707 3.2093

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1595 -96.3272 -109.6838 -2.6764 11.0542 0.1379

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