GENERAL INFO

Title: 000026596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 3 O 2
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: -819.271770753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8379 1.6780 1.4053 2.8581

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8917 -108.6993 -109.1981 7.3197 1.7937 1.0907

JOB |

Energies

Energy Value Units
SCF Done: -819.271802196 Eh
Zero-point correction 0.285328 Eh
Thermal correction to Energy 0.303211 Eh
Thermal correction to Enthalpy 0.304156 Eh
Thermal correction to Gibbs Free Energy 0.237223 Eh
Sum of electronic and zero-point Energies -818.986474 Eh
Sum of electronic and thermal Energies -818.968591 Eh
Sum of electronic and thermal Enthalpies -818.967647 Eh
Sum of electronic and thermal Free Energies -819.034579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9041 -2.1172 -0.2469 2.8582

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2551 -107.9293 -109.9627 -6.4066 2.3465 0.5735

Report data Creative Commons License
This HTML file Creative Commons License