GENERAL INFO

Title: 000171147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 5 O 7 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: -1686.52925845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2444 2.7692 1.9157 3.3761

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6596 -172.2223 -179.3603 5.5828 6.5011 10.5310

JOB |

Energies

Energy Value Units
SCF Done: -1686.52927788 Eh
Zero-point correction 0.377341 Eh
Thermal correction to Energy 0.405663 Eh
Thermal correction to Enthalpy 0.406607 Eh
Thermal correction to Gibbs Free Energy 0.313941 Eh
Sum of electronic and zero-point Energies -1686.151936 Eh
Sum of electronic and thermal Energies -1686.123615 Eh
Sum of electronic and thermal Enthalpies -1686.122671 Eh
Sum of electronic and thermal Free Energies -1686.215336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4355 -2.7115 -1.9643 3.3765

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2021 -172.5796 -178.1351 0.6141 -9.5412 10.1325

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