GENERAL INFO

Title: 000138640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1995.08072549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0111 0.0013 0.0002 0.0112

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9760 -154.9902 -160.4300 0.0013 -0.0343 -0.1579

JOB |

Energies

Energy Value Units
SCF Done: -1995.08035601 Eh
Zero-point correction 0.483158 Eh
Thermal correction to Energy 0.513377 Eh
Thermal correction to Enthalpy 0.514321 Eh
Thermal correction to Gibbs Free Energy 0.422844 Eh
Sum of electronic and zero-point Energies -1994.597198 Eh
Sum of electronic and thermal Energies -1994.566979 Eh
Sum of electronic and thermal Enthalpies -1994.566035 Eh
Sum of electronic and thermal Free Energies -1994.657512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0108 0.0042 0.0003 0.0116

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9849 -154.9958 -160.4347 -0.0002 -0.0047 -0.0055

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