GENERAL INFO

Title: 000114074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 28 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: -1523.75425962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1876 2.9630 0.5532 3.2398

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4158 -127.9425 -135.2148 1.3823 7.6579 4.5549

JOB |

Energies

Energy Value Units
SCF Done: -1523.75407197 Eh
Zero-point correction 0.394681 Eh
Thermal correction to Energy 0.422482 Eh
Thermal correction to Enthalpy 0.423426 Eh
Thermal correction to Gibbs Free Energy 0.334872 Eh
Sum of electronic and zero-point Energies -1523.359391 Eh
Sum of electronic and thermal Energies -1523.331590 Eh
Sum of electronic and thermal Enthalpies -1523.330646 Eh
Sum of electronic and thermal Free Energies -1523.419200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1342 3.0090 -0.3810 3.2381

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1091 -126.8996 -137.2896 -2.3121 5.8385 -3.5007

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