GENERAL INFO

Title: 000016834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1006.87457034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1443 -1.4690 -1.4794 2.9908

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4907 -140.5603 -130.4199 -2.0150 3.5418 -0.4042

JOB |

Energies

Energy Value Units
SCF Done: -1006.87456560 Eh
Zero-point correction 0.339846 Eh
Thermal correction to Energy 0.357532 Eh
Thermal correction to Enthalpy 0.358476 Eh
Thermal correction to Gibbs Free Energy 0.292191 Eh
Sum of electronic and zero-point Energies -1006.534720 Eh
Sum of electronic and thermal Energies -1006.517034 Eh
Sum of electronic and thermal Enthalpies -1006.516090 Eh
Sum of electronic and thermal Free Energies -1006.582375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1595 -1.6203 1.2876 2.9911

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1623 -140.5360 -130.5189 2.1897 3.4159 -0.7500

Report data Creative Commons License
This HTML file Creative Commons License