GENERAL INFO

Title: 000052357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 4 O 3
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: -1028.21551576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0413 -0.4044 0.4639 6.0726

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2710 -134.2948 -129.3963 2.3564 0.3776 -0.6463

JOB |

Energies

Energy Value Units
SCF Done: -1028.21546773 Eh
Zero-point correction 0.362593 Eh
Thermal correction to Energy 0.384810 Eh
Thermal correction to Enthalpy 0.385754 Eh
Thermal correction to Gibbs Free Energy 0.310307 Eh
Sum of electronic and zero-point Energies -1027.852875 Eh
Sum of electronic and thermal Energies -1027.830658 Eh
Sum of electronic and thermal Enthalpies -1027.829714 Eh
Sum of electronic and thermal Free Energies -1027.905161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0483 -0.3928 -0.3754 6.0727

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3176 -134.1677 -129.4814 -2.2191 0.6345 0.9402

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