GENERAL INFO

Title: 000075209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 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: -934.595387819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1186 2.8752 -0.0015 3.0851

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1026 -155.8648 -119.1047 7.0080 8.8411 -6.4270

JOB |

Energies

Energy Value Units
SCF Done: -934.595459036 Eh
Zero-point correction 0.323412 Eh
Thermal correction to Energy 0.344180 Eh
Thermal correction to Enthalpy 0.345125 Eh
Thermal correction to Gibbs Free Energy 0.269856 Eh
Sum of electronic and zero-point Energies -934.272047 Eh
Sum of electronic and thermal Energies -934.251279 Eh
Sum of electronic and thermal Enthalpies -934.250334 Eh
Sum of electronic and thermal Free Energies -934.325603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3586 -2.7317 -0.4601 3.0853

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7848 -158.1610 -118.3266 4.0690 -7.4782 1.4554

Report data Creative Commons License
This HTML file Creative Commons License