GENERAL INFO

Title: 000145109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 36 P 4
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: -2033.05869301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.0007 0.0076 0.0077

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6692 -159.5649 -171.4196 0.1605 0.0312 -0.0673

JOB |

Energies

Energy Value Units
SCF Done: -2033.05867633 Eh
Zero-point correction 0.488666 Eh
Thermal correction to Energy 0.519963 Eh
Thermal correction to Enthalpy 0.520907 Eh
Thermal correction to Gibbs Free Energy 0.430643 Eh
Sum of electronic and zero-point Energies -2032.570010 Eh
Sum of electronic and thermal Energies -2032.538713 Eh
Sum of electronic and thermal Enthalpies -2032.537769 Eh
Sum of electronic and thermal Free Energies -2032.628033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.0005 -0.0084 0.0085

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6672 -159.5671 -171.4200 0.0978 -0.0004 0.0013

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