GENERAL INFO

Title: 000143237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 35 P 5
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: -2297.60223998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1207 0.5583 0.9855 1.5934

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5608 -165.7150 -166.0664 -1.4167 -0.6115 -3.1755

JOB |

Energies

Energy Value Units
SCF Done: -2297.60230745 Eh
Zero-point correction 0.472621 Eh
Thermal correction to Energy 0.504350 Eh
Thermal correction to Enthalpy 0.505295 Eh
Thermal correction to Gibbs Free Energy 0.405973 Eh
Sum of electronic and zero-point Energies -2297.129687 Eh
Sum of electronic and thermal Energies -2297.097957 Eh
Sum of electronic and thermal Enthalpies -2297.097013 Eh
Sum of electronic and thermal Free Energies -2297.196334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9374 0.2714 -1.2619 1.5952

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8412 -162.5057 -168.7402 1.2617 0.4567 -1.3359

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