GENERAL INFO

Title: 000186046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 4 O 2 P 1
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: -1293.45665555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3793 3.6651 -2.5134 5.0410

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2437 -130.0034 -129.4711 9.3367 -9.1626 -3.9762

JOB |

Energies

Energy Value Units
SCF Done: -1293.45659607 Eh
Zero-point correction 0.344707 Eh
Thermal correction to Energy 0.367471 Eh
Thermal correction to Enthalpy 0.368415 Eh
Thermal correction to Gibbs Free Energy 0.290735 Eh
Sum of electronic and zero-point Energies -1293.111889 Eh
Sum of electronic and thermal Energies -1293.089125 Eh
Sum of electronic and thermal Enthalpies -1293.088181 Eh
Sum of electronic and thermal Free Energies -1293.165861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7985 -4.6498 -0.7493 5.0415

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7445 -128.7866 -133.4889 -13.1945 -1.3518 1.0482

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