GENERAL INFO

Title: 000141780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 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: -696.205905331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0367 0.3036 -1.2818 1.3178

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3440 -73.3543 -76.4388 -0.5680 0.1953 1.9171

JOB |

Energies

Energy Value Units
SCF Done: -696.205904717 Eh
Zero-point correction 0.279135 Eh
Thermal correction to Energy 0.294389 Eh
Thermal correction to Enthalpy 0.295333 Eh
Thermal correction to Gibbs Free Energy 0.235211 Eh
Sum of electronic and zero-point Energies -695.926770 Eh
Sum of electronic and thermal Energies -695.911516 Eh
Sum of electronic and thermal Enthalpies -695.910572 Eh
Sum of electronic and thermal Free Energies -695.970694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0378 -0.2788 1.2873 1.3177

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3427 -73.2231 -76.4285 0.5566 -0.1858 1.7106

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