GENERAL INFO

Title: 000077831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 39 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: -1049.46246266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0027 0.0158 -1.2712 1.2713

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7270 -131.8058 -135.5387 -0.0462 -0.0434 0.0673

JOB |

Energies

Energy Value Units
SCF Done: -1049.46246111 Eh
Zero-point correction 0.530205 Eh
Thermal correction to Energy 0.558070 Eh
Thermal correction to Enthalpy 0.559014 Eh
Thermal correction to Gibbs Free Energy 0.465433 Eh
Sum of electronic and zero-point Energies -1048.932256 Eh
Sum of electronic and thermal Energies -1048.904391 Eh
Sum of electronic and thermal Enthalpies -1048.903447 Eh
Sum of electronic and thermal Free Energies -1048.997028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0078 0.0126 1.2713 1.2713

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8028 -131.7282 -135.4491 0.0472 0.0128 -0.0719

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