GENERAL INFO

Title: 000125867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 2 O 14 P 3
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: -2654.14996570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7467 -9.5645 -10.3708 15.2334

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.5460 -189.3197 -237.2763 -25.5185 -9.8210 -5.1734

JOB |

Energies

Energy Value Units
SCF Done: -2654.14998508 Eh
Zero-point correction 0.363645 Eh
Thermal correction to Energy 0.397592 Eh
Thermal correction to Enthalpy 0.398536 Eh
Thermal correction to Gibbs Free Energy 0.297775 Eh
Sum of electronic and zero-point Energies -2653.786340 Eh
Sum of electronic and thermal Energies -2653.752393 Eh
Sum of electronic and thermal Enthalpies -2653.751449 Eh
Sum of electronic and thermal Free Energies -2653.852210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7798 -14.3926 4.1448 15.2333

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0395 -214.7603 -213.3864 23.0959 -21.4958 -0.2379

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