GENERAL INFO

Title: 000174255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 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: -656.929619466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5538 -0.2429 0.0492 1.5734

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2638 -67.1064 -67.1031 -0.8173 0.2869 0.1216

JOB |

Energies

Energy Value Units
SCF Done: -656.929537093 Eh
Zero-point correction 0.247280 Eh
Thermal correction to Energy 0.260397 Eh
Thermal correction to Enthalpy 0.261341 Eh
Thermal correction to Gibbs Free Energy 0.208300 Eh
Sum of electronic and zero-point Energies -656.682257 Eh
Sum of electronic and thermal Energies -656.669141 Eh
Sum of electronic and thermal Enthalpies -656.668196 Eh
Sum of electronic and thermal Free Energies -656.721237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5177 -0.4140 0.0479 1.5738

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8769 -67.4928 -67.1097 -1.9302 0.2391 0.1548

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