GENERAL INFO

Title: 000057938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35659
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: -952.079417860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9822 2.6124 1.9321 3.3945

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6090 -113.1773 -124.5954 6.4845 -5.8685 2.7687

JOB |

Energies

Energy Value Units
SCF Done: -952.079414635 Eh
Zero-point correction 0.347379 Eh
Thermal correction to Energy 0.369846 Eh
Thermal correction to Enthalpy 0.370790 Eh
Thermal correction to Gibbs Free Energy 0.295697 Eh
Sum of electronic and zero-point Energies -951.732036 Eh
Sum of electronic and thermal Energies -951.709569 Eh
Sum of electronic and thermal Enthalpies -951.708624 Eh
Sum of electronic and thermal Free Energies -951.783718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1076 2.1300 -2.4000 3.3946

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8376 -113.8243 -123.6176 -7.2238 -4.4917 -4.0082

Report data Creative Commons License
This HTML file Creative Commons License