GENERAL INFO

Title: 000183670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: -1304.61094730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0561 -0.3261 2.3849 2.4078

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3022 -141.9268 -144.9866 -0.9616 4.1018 -4.0892

JOB |

Energies

Energy Value Units
SCF Done: -1304.61086117 Eh
Zero-point correction 0.390985 Eh
Thermal correction to Energy 0.415924 Eh
Thermal correction to Enthalpy 0.416868 Eh
Thermal correction to Gibbs Free Energy 0.333555 Eh
Sum of electronic and zero-point Energies -1304.219876 Eh
Sum of electronic and thermal Energies -1304.194937 Eh
Sum of electronic and thermal Enthalpies -1304.193993 Eh
Sum of electronic and thermal Free Energies -1304.277307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3506 0.1406 2.3785 2.4083

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8073 -126.4833 -144.9596 6.7824 -5.2789 -2.5532

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