GENERAL INFO

Title: 000217131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21N3O3
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: -1010.93487282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4815 -0.0153 -3.7706 5.1321

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0769 -140.0780 -132.6374 4.8197 8.2604 -0.2461

JOB |

Energies

Energy Value Units
SCF Done: -1010.93482848 Eh
Zero-point correction 0.354332 Eh
Thermal correction to Energy 0.374650 Eh
Thermal correction to Enthalpy 0.375594 Eh
Thermal correction to Gibbs Free Energy 0.303586 Eh
Sum of electronic and zero-point Energies -1010.580497 Eh
Sum of electronic and thermal Energies -1010.560179 Eh
Sum of electronic and thermal Enthalpies -1010.559235 Eh
Sum of electronic and thermal Free Energies -1010.631243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4728 -0.2857 3.7679 5.1322

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6841 -140.3526 -132.1488 -4.0603 7.7349 -0.1564

Report data Creative Commons License
This HTML file Creative Commons License