GENERAL INFO

Title: 000075806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 33 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: -1045.86382217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0741 0.1864 1.3197 1.3348

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2068 -126.1704 -131.0290 -0.1241 0.1865 -0.5839

JOB |

Energies

Energy Value Units
SCF Done: -1045.86388864 Eh
Zero-point correction 0.474193 Eh
Thermal correction to Energy 0.494543 Eh
Thermal correction to Enthalpy 0.495487 Eh
Thermal correction to Gibbs Free Energy 0.424510 Eh
Sum of electronic and zero-point Energies -1045.389696 Eh
Sum of electronic and thermal Energies -1045.369346 Eh
Sum of electronic and thermal Enthalpies -1045.368401 Eh
Sum of electronic and thermal Free Energies -1045.439379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1185 0.1809 1.3176 1.3353

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2045 -126.1815 -130.9567 0.1335 0.3116 -0.5737

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