GENERAL INFO

Title: 000004699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 N 3 O 8 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: -1808.08683095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4951 -0.4122 3.8554 3.9089

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.5150 -184.2885 -191.1124 -5.5427 29.0969 0.3623

JOB |

Energies

Energy Value Units
SCF Done: -1808.08665104 Eh
Zero-point correction 0.456818 Eh
Thermal correction to Energy 0.490429 Eh
Thermal correction to Enthalpy 0.491373 Eh
Thermal correction to Gibbs Free Energy 0.387732 Eh
Sum of electronic and zero-point Energies -1807.629833 Eh
Sum of electronic and thermal Energies -1807.596222 Eh
Sum of electronic and thermal Enthalpies -1807.595278 Eh
Sum of electronic and thermal Free Energies -1807.698919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0898 3.0407 -2.4549 3.9090

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.7613 -190.6115 -181.3038 29.0597 -0.2194 -4.7233

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