GENERAL INFO

Title: 000185979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -952.116593364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3961 -0.2644 -0.3781 5.4158

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0731 -140.0516 -120.3397 -3.7793 -3.0158 9.9028

JOB |

Energies

Energy Value Units
SCF Done: -952.116561730 Eh
Zero-point correction 0.347274 Eh
Thermal correction to Energy 0.368895 Eh
Thermal correction to Enthalpy 0.369839 Eh
Thermal correction to Gibbs Free Energy 0.297154 Eh
Sum of electronic and zero-point Energies -951.769288 Eh
Sum of electronic and thermal Energies -951.747667 Eh
Sum of electronic and thermal Enthalpies -951.746722 Eh
Sum of electronic and thermal Free Energies -951.819407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3972 0.2807 -0.3431 5.4154

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3068 -138.7045 -121.7294 -3.8563 2.6885 -11.0744

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