GENERAL INFO

Title: 000142235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 P 1
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: -731.844277772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2633 -0.1420 1.4180 1.4492

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0905 -72.8765 -81.1418 -0.1296 0.2206 0.8418

JOB |

Energies

Energy Value Units
SCF Done: -731.844250748 Eh
Zero-point correction 0.239514 Eh
Thermal correction to Energy 0.253507 Eh
Thermal correction to Enthalpy 0.254451 Eh
Thermal correction to Gibbs Free Energy 0.199634 Eh
Sum of electronic and zero-point Energies -731.604737 Eh
Sum of electronic and thermal Energies -731.590744 Eh
Sum of electronic and thermal Enthalpies -731.589800 Eh
Sum of electronic and thermal Free Energies -731.644616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2473 0.0039 1.4281 1.4494

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0565 -72.7960 -81.2908 -0.0080 0.4772 -0.0033

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