GENERAL INFO

Title: /bis-PEtAm2 bis-PEtAm2_C2_4_PPrelaxedscan_4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452003
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C4H12N4P2
Calculation type: Geometry optimization Minimum
Method(s): UHF
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1045.41428201 Eh
Zero-point correction 0.212095 Eh
Thermal correction to Energy 0.222248 Eh
Thermal correction to Enthalpy 0.223192 Eh
Thermal correction to Gibbs Free Energy 0.171777 Eh
Sum of electronic and zero-point Energies -1045.202187 Eh
Sum of electronic and thermal Energies -1045.192034 Eh
Sum of electronic and thermal Enthalpies -1045.191090 Eh
Sum of electronic and thermal Free Energies -1045.242505 Eh

Energy Value Units

Spin

S^2

S**2 before annihilation = 1.0091

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1052.15133505 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 1.0141

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.9406 0.9406

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9026 -63.3558 -72.0715 6.6137 0.0000 0.0000

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