GENERAL INFO

Title: 000017473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 2 O 18 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: -2728.33778522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7832 2.7111 3.4378 4.7274

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.9916 -252.9350 -248.2911 18.6497 -2.0218 -20.3017

JOB |

Energies

Energy Value Units
SCF Done: -2728.33788325 Eh
Zero-point correction 0.414513 Eh
Thermal correction to Energy 0.451388 Eh
Thermal correction to Enthalpy 0.452332 Eh
Thermal correction to Gibbs Free Energy 0.346289 Eh
Sum of electronic and zero-point Energies -2727.923370 Eh
Sum of electronic and thermal Energies -2727.886495 Eh
Sum of electronic and thermal Enthalpies -2727.885551 Eh
Sum of electronic and thermal Free Energies -2727.991594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1529 -2.0609 -2.8553 4.7266

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.7097 -237.5842 -239.1234 -19.2469 -4.9046 -19.1771

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