GENERAL INFO

Title: 000132966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 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: -1512.57063442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5253 -5.6895 5.2392 7.7521

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6737 -155.6157 -170.2897 3.5698 2.0632 -10.1947

JOB |

Energies

Energy Value Units
SCF Done: -1512.57065211 Eh
Zero-point correction 0.466505 Eh
Thermal correction to Energy 0.494473 Eh
Thermal correction to Enthalpy 0.495418 Eh
Thermal correction to Gibbs Free Energy 0.405964 Eh
Sum of electronic and zero-point Energies -1512.104147 Eh
Sum of electronic and thermal Energies -1512.076179 Eh
Sum of electronic and thermal Enthalpies -1512.075235 Eh
Sum of electronic and thermal Free Energies -1512.164688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5270 5.2854 5.6458 7.7517

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2888 -159.8186 -168.9272 3.6410 -2.4261 9.7701

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