GENERAL INFO

Title: 000108292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109068
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: -1293.47751205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4589 -3.8172 -3.4026 5.6741

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0005 -136.6757 -135.9532 5.9026 3.8460 -2.1797

JOB |

Energies

Energy Value Units
SCF Done: -1293.47757829 Eh
Zero-point correction 0.341564 Eh
Thermal correction to Energy 0.365851 Eh
Thermal correction to Enthalpy 0.366795 Eh
Thermal correction to Gibbs Free Energy 0.282685 Eh
Sum of electronic and zero-point Energies -1293.136014 Eh
Sum of electronic and thermal Energies -1293.111727 Eh
Sum of electronic and thermal Enthalpies -1293.110783 Eh
Sum of electronic and thermal Free Energies -1293.194893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5254 2.2174 4.5726 5.6747

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6281 -134.8325 -138.7702 3.1532 6.8930 -1.7600

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