GENERAL INFO

Title: 000172819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 31 O 3 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: -1308.18605633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1388 -0.2900 1.0322 1.5641

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0711 -149.5182 -150.8110 0.9511 -2.1663 -0.3820

JOB |

Energies

Energy Value Units
SCF Done: -1308.18607498 Eh
Zero-point correction 0.460281 Eh
Thermal correction to Energy 0.486754 Eh
Thermal correction to Enthalpy 0.487698 Eh
Thermal correction to Gibbs Free Energy 0.404210 Eh
Sum of electronic and zero-point Energies -1307.725794 Eh
Sum of electronic and thermal Energies -1307.699321 Eh
Sum of electronic and thermal Enthalpies -1307.698377 Eh
Sum of electronic and thermal Free Energies -1307.781865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1115 -0.5859 0.9310 1.5638

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6076 -149.3437 -150.1137 1.3865 -2.8331 -0.2463

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