GENERAL INFO

Title: 000245527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H26N6O2P2
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: -1632.67183352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8115 -0.9861 -0.3723 2.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9627 -138.6812 -136.0442 9.2052 6.3886 -5.4152

JOB |

Energies

Energy Value Units
SCF Done: -1632.67167093 Eh
Zero-point correction 0.389277 Eh
Thermal correction to Energy 0.416419 Eh
Thermal correction to Enthalpy 0.417363 Eh
Thermal correction to Gibbs Free Energy 0.329318 Eh
Sum of electronic and zero-point Energies -1632.282394 Eh
Sum of electronic and thermal Energies -1632.255252 Eh
Sum of electronic and thermal Enthalpies -1632.254308 Eh
Sum of electronic and thermal Free Energies -1632.342353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5830 0.1716 1.3625 2.0956

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1579 -131.8790 -148.3702 1.3976 -12.5685 0.4516

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