GENERAL INFO

Title: 000171255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 2 O 9 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: -1555.63604848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7906 -1.8255 -2.0025 3.2479

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1797 -127.3912 -149.7892 -0.6895 -8.2920 9.6339

JOB |

Energies

Energy Value Units
SCF Done: -1555.63616009 Eh
Zero-point correction 0.296854 Eh
Thermal correction to Energy 0.320358 Eh
Thermal correction to Enthalpy 0.321302 Eh
Thermal correction to Gibbs Free Energy 0.243776 Eh
Sum of electronic and zero-point Energies -1555.339306 Eh
Sum of electronic and thermal Energies -1555.315802 Eh
Sum of electronic and thermal Enthalpies -1555.314858 Eh
Sum of electronic and thermal Free Energies -1555.392384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5465 -2.0447 -1.9939 3.2478

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6330 -149.0348 -150.4737 3.3592 9.2752 8.6879

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