GENERAL INFO

Title: 000114072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 32 N 4 O 3 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: -1602.26210623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0755 -3.2958 0.3957 3.3204

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9105 -143.3323 -144.8801 -1.0002 -10.8716 -0.2711

JOB |

Energies

Energy Value Units
SCF Done: -1602.26189961 Eh
Zero-point correction 0.450349 Eh
Thermal correction to Energy 0.479922 Eh
Thermal correction to Enthalpy 0.480866 Eh
Thermal correction to Gibbs Free Energy 0.388428 Eh
Sum of electronic and zero-point Energies -1601.811551 Eh
Sum of electronic and thermal Energies -1601.781978 Eh
Sum of electronic and thermal Enthalpies -1601.781033 Eh
Sum of electronic and thermal Free Energies -1601.873471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0487 3.3219 0.0052 3.3223

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1181 -143.1449 -146.7059 0.2112 9.8955 -0.0051

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