GENERAL INFO

Title: 000138182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 24 N 4 P 4
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: -1902.09071980 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
-122.7466 -122.7467 -128.8844 -0.0001 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1902.09045487 Eh
Zero-point correction 0.322082 Eh
Thermal correction to Energy 0.347101 Eh
Thermal correction to Enthalpy 0.348045 Eh
Thermal correction to Gibbs Free Energy 0.269649 Eh
Sum of electronic and zero-point Energies -1901.768373 Eh
Sum of electronic and thermal Energies -1901.743354 Eh
Sum of electronic and thermal Enthalpies -1901.742409 Eh
Sum of electronic and thermal Free Energies -1901.820805 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
-122.7505 -122.7506 -128.8842 -0.0001 0.0001 0.0000

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