GENERAL INFO

Title: 000143404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 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: -773.483424605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1781 0.6015 -1.1174 1.2815

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9876 -86.4365 -87.2171 -1.1643 -0.2911 -0.5262

JOB |

Energies

Energy Value Units
SCF Done: -773.483435820 Eh
Zero-point correction 0.311998 Eh
Thermal correction to Energy 0.329367 Eh
Thermal correction to Enthalpy 0.330311 Eh
Thermal correction to Gibbs Free Energy 0.264619 Eh
Sum of electronic and zero-point Energies -773.171438 Eh
Sum of electronic and thermal Energies -773.154069 Eh
Sum of electronic and thermal Enthalpies -773.153125 Eh
Sum of electronic and thermal Free Energies -773.218817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1891 -0.5813 1.1262 1.2814

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9516 -86.5192 -87.1209 1.1110 0.2744 -0.5383

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