GENERAL INFO

Title: 000150248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 24 N 9 P 3
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: -1834.23428860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6172 -2.7034 -0.9517 2.9317

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5018 -141.1093 -127.0645 1.7599 -0.9816 -5.6310

JOB |

Energies

Energy Value Units
SCF Done: -1834.23407855 Eh
Zero-point correction 0.351591 Eh
Thermal correction to Energy 0.378905 Eh
Thermal correction to Enthalpy 0.379849 Eh
Thermal correction to Gibbs Free Energy 0.292439 Eh
Sum of electronic and zero-point Energies -1833.882488 Eh
Sum of electronic and thermal Energies -1833.855173 Eh
Sum of electronic and thermal Enthalpies -1833.854229 Eh
Sum of electronic and thermal Free Energies -1833.941639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3292 2.7860 -0.8510 2.9316

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9665 -139.9646 -126.6091 2.9026 0.1276 4.9231

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