GENERAL INFO

Title: 000193002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 3 O 14 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: -2482.99506518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5236 -2.7915 -3.4950 4.5035

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.2084 -246.1591 -179.1424 7.7281 -20.5216 11.6351

JOB |

Energies

Energy Value Units
SCF Done: -2482.99515071 Eh
Zero-point correction 0.410783 Eh
Thermal correction to Energy 0.446897 Eh
Thermal correction to Enthalpy 0.447841 Eh
Thermal correction to Gibbs Free Energy 0.341477 Eh
Sum of electronic and zero-point Energies -2482.584367 Eh
Sum of electronic and thermal Energies -2482.548253 Eh
Sum of electronic and thermal Enthalpies -2482.547309 Eh
Sum of electronic and thermal Free Energies -2482.653673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9751 -2.5185 3.6028 4.5027

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.9354 -233.4476 -182.3306 -19.5444 -25.2549 -1.2695

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