GENERAL INFO

Title: 000008629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 2 O 17 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: -2654.34099144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1514 7.0092 -1.1466 7.1040

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.0014 -240.8292 -206.1283 28.6756 -8.3895 8.7181

JOB |

Energies

Energy Value Units
SCF Done: -2654.34071856 Eh
Zero-point correction 0.429832 Eh
Thermal correction to Energy 0.469094 Eh
Thermal correction to Enthalpy 0.470039 Eh
Thermal correction to Gibbs Free Energy 0.356752 Eh
Sum of electronic and zero-point Energies -2653.910886 Eh
Sum of electronic and thermal Energies -2653.871624 Eh
Sum of electronic and thermal Enthalpies -2653.870680 Eh
Sum of electronic and thermal Free Energies -2653.983966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9064 -3.8694 0.7663 7.1025

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.0123 -223.8784 -205.0115 15.0394 -4.2574 4.4260

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