GENERAL INFO

Title: 000080969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50313
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: -696.196241176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0684 0.3127 -1.3046 1.3433

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9146 -72.3451 -76.4987 0.3365 -0.0360 0.9732

JOB |

Energies

Energy Value Units
SCF Done: -696.196310149 Eh
Zero-point correction 0.278978 Eh
Thermal correction to Energy 0.293846 Eh
Thermal correction to Enthalpy 0.294790 Eh
Thermal correction to Gibbs Free Energy 0.239012 Eh
Sum of electronic and zero-point Energies -695.917332 Eh
Sum of electronic and thermal Energies -695.902464 Eh
Sum of electronic and thermal Enthalpies -695.901520 Eh
Sum of electronic and thermal Free Energies -695.957298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0315 -0.2532 1.3187 1.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0153 -72.1682 -76.5075 -0.2743 0.3472 0.6946

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