GENERAL INFO

Title: 000028699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -781.175667958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3607 2.7660 -2.2464 4.2743

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8478 -98.9834 -101.7854 1.4685 7.0945 -3.3047

JOB |

Energies

Energy Value Units
SCF Done: -781.175663351 Eh
Zero-point correction 0.275613 Eh
Thermal correction to Energy 0.294584 Eh
Thermal correction to Enthalpy 0.295528 Eh
Thermal correction to Gibbs Free Energy 0.226151 Eh
Sum of electronic and zero-point Energies -780.900050 Eh
Sum of electronic and thermal Energies -780.881080 Eh
Sum of electronic and thermal Enthalpies -780.880135 Eh
Sum of electronic and thermal Free Energies -780.949512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5109 -3.4107 0.5781 4.2745

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0703 -96.6851 -103.8751 -6.0602 -4.4947 -1.0144

Report data Creative Commons License
This HTML file Creative Commons License