GENERAL INFO

Title: 000137803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 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: -998.717629792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1594 0.4121 -0.0354 0.4433

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6056 -77.6799 -85.1452 0.0331 -2.7266 -1.4385

JOB |

Energies

Energy Value Units
SCF Done: -998.717602639 Eh
Zero-point correction 0.262738 Eh
Thermal correction to Energy 0.278994 Eh
Thermal correction to Enthalpy 0.279938 Eh
Thermal correction to Gibbs Free Energy 0.218556 Eh
Sum of electronic and zero-point Energies -998.454865 Eh
Sum of electronic and thermal Energies -998.438608 Eh
Sum of electronic and thermal Enthalpies -998.437664 Eh
Sum of electronic and thermal Free Energies -998.499046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1377 0.4204 -0.0207 0.4429

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7255 -77.5676 -85.0973 0.0336 -2.9773 -1.0566

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