GENERAL INFO

Title: 000000507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 3 O 13 P 2
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: -2292.48750399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1866 -0.3881 10.1733 10.1824

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8755 -186.1346 -186.4447 10.7302 10.7707 -21.5641

JOB |

Energies

Energy Value Units
SCF Done: -2292.48746776 Eh
Zero-point correction 0.367456 Eh
Thermal correction to Energy 0.399767 Eh
Thermal correction to Enthalpy 0.400711 Eh
Thermal correction to Gibbs Free Energy 0.304447 Eh
Sum of electronic and zero-point Energies -2292.120012 Eh
Sum of electronic and thermal Energies -2292.087700 Eh
Sum of electronic and thermal Enthalpies -2292.086756 Eh
Sum of electronic and thermal Free Energies -2292.183021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1504 -0.4804 10.1695 10.1819

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.3443 -183.5842 -183.1088 7.9442 -18.9225 15.4789

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