GENERAL INFO

Title: 000162869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -780.016329983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4284 0.0205 -0.5048 6.4482

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8895 -110.1632 -103.0794 4.3743 -6.2002 8.7374

JOB |

Energies

Energy Value Units
SCF Done: -780.016350411 Eh
Zero-point correction 0.257561 Eh
Thermal correction to Energy 0.273897 Eh
Thermal correction to Enthalpy 0.274841 Eh
Thermal correction to Gibbs Free Energy 0.211804 Eh
Sum of electronic and zero-point Energies -779.758789 Eh
Sum of electronic and thermal Energies -779.742454 Eh
Sum of electronic and thermal Enthalpies -779.741509 Eh
Sum of electronic and thermal Free Energies -779.804546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4259 -0.1138 -0.5182 6.4478

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6632 -113.3540 -100.2126 4.4231 -4.9329 7.1054

Report data Creative Commons License
This HTML file Creative Commons License