GENERAL INFO

Title: 000077247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 P 2
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: -841.721279547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6191 -52.3935 -60.3719 -0.0001 -1.8029 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -841.721263356 Eh
Zero-point correction 0.150070 Eh
Thermal correction to Energy 0.160934 Eh
Thermal correction to Enthalpy 0.161878 Eh
Thermal correction to Gibbs Free Energy 0.114104 Eh
Sum of electronic and zero-point Energies -841.571193 Eh
Sum of electronic and thermal Energies -841.560329 Eh
Sum of electronic and thermal Enthalpies -841.559385 Eh
Sum of electronic and thermal Free Energies -841.607160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7362 -52.3938 -60.2550 0.0000 -2.0914 0.0000

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