GENERAL INFO

Title: 000144819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: -1076.00428966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0461 -0.6202 -0.1268 0.6347

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4036 -91.3616 -96.3529 -0.1714 -1.5069 1.5540

JOB |

Energies

Energy Value Units
SCF Done: -1076.00432043 Eh
Zero-point correction 0.295761 Eh
Thermal correction to Energy 0.313292 Eh
Thermal correction to Enthalpy 0.314236 Eh
Thermal correction to Gibbs Free Energy 0.252005 Eh
Sum of electronic and zero-point Energies -1075.708560 Eh
Sum of electronic and thermal Energies -1075.691029 Eh
Sum of electronic and thermal Enthalpies -1075.690084 Eh
Sum of electronic and thermal Free Energies -1075.752316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0152 0.6226 -0.1239 0.6350

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3415 -91.2996 -96.4202 0.0243 1.3853 -1.4746

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