GENERAL INFO

Title: 000081702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 1 O 5 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: -1238.92794720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3850 -1.2868 2.9645 8.0612

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2230 -108.5429 -125.5094 3.1530 -2.2285 1.0467

JOB |

Energies

Energy Value Units
SCF Done: -1238.92799634 Eh
Zero-point correction 0.288177 Eh
Thermal correction to Energy 0.309741 Eh
Thermal correction to Enthalpy 0.310685 Eh
Thermal correction to Gibbs Free Energy 0.234942 Eh
Sum of electronic and zero-point Energies -1238.639819 Eh
Sum of electronic and thermal Energies -1238.618256 Eh
Sum of electronic and thermal Enthalpies -1238.617312 Eh
Sum of electronic and thermal Free Energies -1238.693055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7817 -0.4711 -2.0514 8.0613

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3706 -108.1840 -124.4619 -0.0717 0.4169 0.8894

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