GENERAL INFO

Title: 000116680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 34 N 1 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: -1514.91959242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1293 -1.8955 2.0643 2.8055

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3908 -178.5152 -162.0894 -8.5397 -0.3914 12.6957

JOB |

Energies

Energy Value Units
SCF Done: -1514.91952350 Eh
Zero-point correction 0.505794 Eh
Thermal correction to Energy 0.537743 Eh
Thermal correction to Enthalpy 0.538687 Eh
Thermal correction to Gibbs Free Energy 0.436014 Eh
Sum of electronic and zero-point Energies -1514.413730 Eh
Sum of electronic and thermal Energies -1514.381781 Eh
Sum of electronic and thermal Enthalpies -1514.380837 Eh
Sum of electronic and thermal Free Energies -1514.483509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2840 -2.0787 1.8630 2.8058

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4120 -181.1820 -159.5801 -6.0093 -2.2232 10.3017

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