GENERAL INFO

Title: 000095892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 4 O 4 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: -1746.13814172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 1.0633 0.0065 1.0634

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6923 -133.8822 -166.4991 0.2129 -21.3930 0.3985

JOB |

Energies

Energy Value Units
SCF Done: -1746.13807788 Eh
Zero-point correction 0.331636 Eh
Thermal correction to Energy 0.357926 Eh
Thermal correction to Enthalpy 0.358870 Eh
Thermal correction to Gibbs Free Energy 0.269436 Eh
Sum of electronic and zero-point Energies -1745.806442 Eh
Sum of electronic and thermal Energies -1745.780152 Eh
Sum of electronic and thermal Enthalpies -1745.779208 Eh
Sum of electronic and thermal Free Energies -1745.868642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0066 1.0634 0.0003 1.0634

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2210 -134.2407 -164.9784 -0.0423 -22.2789 0.0144

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