GENERAL INFO

Title: 000156746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 2 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: -1294.19889822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3787 2.3034 -1.6948 2.8846

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1147 -122.1328 -128.7069 -5.5702 20.7049 11.1507

JOB |

Energies

Energy Value Units
SCF Done: -1294.19884626 Eh
Zero-point correction 0.303854 Eh
Thermal correction to Energy 0.327325 Eh
Thermal correction to Enthalpy 0.328269 Eh
Thermal correction to Gibbs Free Energy 0.247302 Eh
Sum of electronic and zero-point Energies -1293.894992 Eh
Sum of electronic and thermal Energies -1293.871521 Eh
Sum of electronic and thermal Enthalpies -1293.870577 Eh
Sum of electronic and thermal Free Energies -1293.951544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4127 -2.3671 -1.5956 2.8844

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6750 -122.3187 -135.8174 -7.4983 -17.8551 -10.1396

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