GENERAL INFO

Title: 000074149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -730.669850389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1603 -0.0778 -1.2847 1.2970

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9187 -77.1303 -73.1577 -0.7136 -2.3704 0.7372

JOB |

Energies

Energy Value Units
SCF Done: -730.669827206 Eh
Zero-point correction 0.220143 Eh
Thermal correction to Energy 0.232829 Eh
Thermal correction to Enthalpy 0.233773 Eh
Thermal correction to Gibbs Free Energy 0.179836 Eh
Sum of electronic and zero-point Energies -730.449684 Eh
Sum of electronic and thermal Energies -730.436998 Eh
Sum of electronic and thermal Enthalpies -730.436054 Eh
Sum of electronic and thermal Free Energies -730.489992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1864 -0.1225 1.2776 1.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9182 -77.2549 -72.8349 0.3683 2.1718 0.0662

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