GENERAL INFO

Title: 000013239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -811.566172579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0774 1.4347 -0.3332 1.4749

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2558 -94.6852 -89.7313 -0.1531 -0.0032 1.3111

JOB |

Energies

Energy Value Units
SCF Done: -811.566116799 Eh
Zero-point correction 0.323970 Eh
Thermal correction to Energy 0.337919 Eh
Thermal correction to Enthalpy 0.338863 Eh
Thermal correction to Gibbs Free Energy 0.282149 Eh
Sum of electronic and zero-point Energies -811.242147 Eh
Sum of electronic and thermal Energies -811.228198 Eh
Sum of electronic and thermal Enthalpies -811.227254 Eh
Sum of electronic and thermal Free Energies -811.283968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1052 1.3807 0.5092 1.4754

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2652 -94.0221 -90.1540 0.2806 0.0644 -1.8638

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