GENERAL INFO

Title: 000051102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 5 O 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: -930.707949978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9490 -4.6745 3.8756 6.3773

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2854 -134.4996 -128.8144 4.9296 -13.8498 3.0649

JOB |

Energies

Energy Value Units
SCF Done: -930.707890894 Eh
Zero-point correction 0.322946 Eh
Thermal correction to Energy 0.342590 Eh
Thermal correction to Enthalpy 0.343535 Eh
Thermal correction to Gibbs Free Energy 0.272011 Eh
Sum of electronic and zero-point Energies -930.384945 Eh
Sum of electronic and thermal Energies -930.365301 Eh
Sum of electronic and thermal Enthalpies -930.364356 Eh
Sum of electronic and thermal Free Energies -930.435880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8851 4.8814 -4.0069 6.3770

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3152 -135.7382 -129.6338 1.2536 11.7420 5.7240

Report data Creative Commons License
This HTML file Creative Commons License