GENERAL INFO

Title: 000030243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 5 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: -2592.34028457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3173 -5.4969 -1.3477 5.6686

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.0618 -230.1982 -221.4083 -3.8615 8.7687 7.0426

JOB |

Energies

Energy Value Units
SCF Done: -2592.34011074 Eh
Zero-point correction 0.420583 Eh
Thermal correction to Energy 0.459104 Eh
Thermal correction to Enthalpy 0.460048 Eh
Thermal correction to Gibbs Free Energy 0.347472 Eh
Sum of electronic and zero-point Energies -2591.919528 Eh
Sum of electronic and thermal Energies -2591.881007 Eh
Sum of electronic and thermal Enthalpies -2591.880062 Eh
Sum of electronic and thermal Free Energies -2591.992638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4659 -1.1267 -0.9869 5.6675

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.1185 -228.0951 -214.4783 -7.2839 7.7166 2.2810

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