GENERAL INFO

Title: 000139641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 36 P 2
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: -1312.72623543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0704 -0.0003 0.0704

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8483 -129.2017 -138.0993 -0.0061 -2.6845 0.0110

JOB |

Energies

Energy Value Units
SCF Done: -1312.72618403 Eh
Zero-point correction 0.485622 Eh
Thermal correction to Energy 0.513124 Eh
Thermal correction to Enthalpy 0.514068 Eh
Thermal correction to Gibbs Free Energy 0.423253 Eh
Sum of electronic and zero-point Energies -1312.240562 Eh
Sum of electronic and thermal Energies -1312.213060 Eh
Sum of electronic and thermal Enthalpies -1312.212116 Eh
Sum of electronic and thermal Free Energies -1312.302931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0039 0.0698 0.0002 0.0699

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8644 -129.1938 -138.0867 -0.0709 2.7050 -0.1454

Report data Creative Commons License
This HTML file Creative Commons License