GENERAL INFO

Title: 000003711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 2 O 5 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: -1640.40553675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0556 -1.2084 -3.1989 5.3049

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1210 -208.1716 -174.8625 3.9027 -2.3286 -10.8520

JOB |

Energies

Energy Value Units
SCF Done: -1640.40552397 Eh
Zero-point correction 0.425728 Eh
Thermal correction to Energy 0.455957 Eh
Thermal correction to Enthalpy 0.456901 Eh
Thermal correction to Gibbs Free Energy 0.357348 Eh
Sum of electronic and zero-point Energies -1639.979796 Eh
Sum of electronic and thermal Energies -1639.949567 Eh
Sum of electronic and thermal Enthalpies -1639.948623 Eh
Sum of electronic and thermal Free Energies -1640.048176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0450 -1.6213 -3.0251 5.3049

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0672 -209.0049 -172.9237 7.5414 -0.9200 -7.8737

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