GENERAL INFO

Title: 000121199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -973.799226357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3463 0.5030 -2.4789 3.4501

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7597 -133.3943 -128.7378 2.5298 -8.0630 -0.9133

JOB |

Energies

Energy Value Units
SCF Done: -973.799213426 Eh
Zero-point correction 0.350333 Eh
Thermal correction to Energy 0.372679 Eh
Thermal correction to Enthalpy 0.373623 Eh
Thermal correction to Gibbs Free Energy 0.295008 Eh
Sum of electronic and zero-point Energies -973.448880 Eh
Sum of electronic and thermal Energies -973.426534 Eh
Sum of electronic and thermal Enthalpies -973.425590 Eh
Sum of electronic and thermal Free Energies -973.504205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2896 0.3899 2.5517 3.4504

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3300 -133.4009 -128.3808 -2.6660 -9.1775 0.8398

Report data Creative Commons License
This HTML file Creative Commons License