GENERAL INFO

Title: 000026187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 33 O 1 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: -1121.01146209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0972 -0.9426 -4.2964 4.3997

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0593 -127.0140 -144.7503 -0.3005 0.0744 -2.6903

JOB |

Energies

Energy Value Units
SCF Done: -1121.01138876 Eh
Zero-point correction 0.477948 Eh
Thermal correction to Energy 0.499426 Eh
Thermal correction to Enthalpy 0.500370 Eh
Thermal correction to Gibbs Free Energy 0.427342 Eh
Sum of electronic and zero-point Energies -1120.533441 Eh
Sum of electronic and thermal Energies -1120.511963 Eh
Sum of electronic and thermal Enthalpies -1120.511019 Eh
Sum of electronic and thermal Free Energies -1120.584047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2779 -0.6392 -4.3444 4.4000

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1320 -126.6626 -144.9519 -0.3253 -0.6553 -1.3720

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