GENERAL INFO

Title: 000189963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 2 O 4 P 1
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: -1141.82909002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3281 -3.2102 3.3443 4.6473

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4816 -100.0402 -110.4484 1.6433 -5.9578 4.8326

JOB |

Energies

Energy Value Units
SCF Done: -1141.82899217 Eh
Zero-point correction 0.265778 Eh
Thermal correction to Energy 0.286163 Eh
Thermal correction to Enthalpy 0.287108 Eh
Thermal correction to Gibbs Free Energy 0.214697 Eh
Sum of electronic and zero-point Energies -1141.563214 Eh
Sum of electronic and thermal Energies -1141.542829 Eh
Sum of electronic and thermal Enthalpies -1141.541885 Eh
Sum of electronic and thermal Free Energies -1141.614295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2612 -3.9766 2.3917 4.6478

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9118 -102.4725 -107.1675 2.4764 -4.8929 6.6603

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