GENERAL INFO

Title: 000141560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -577.170490042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9040 -0.6138 -0.5345 5.9599

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5521 -51.1706 -53.5017 -2.1092 -1.7191 3.0966

JOB |

Energies

Energy Value Units
SCF Done: -577.170457500 Eh
Zero-point correction 0.168675 Eh
Thermal correction to Energy 0.179217 Eh
Thermal correction to Enthalpy 0.180161 Eh
Thermal correction to Gibbs Free Energy 0.133180 Eh
Sum of electronic and zero-point Energies -577.001783 Eh
Sum of electronic and thermal Energies -576.991240 Eh
Sum of electronic and thermal Enthalpies -576.990296 Eh
Sum of electronic and thermal Free Energies -577.037277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9478 -0.3823 -0.0044 5.9601

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5492 -48.6726 -55.6344 2.0182 -0.1254 0.1805

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