GENERAL INFO

Title: 000160355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 N 6 O 1
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: -1141.87991881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2363 1.2270 -1.1295 1.6843

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7410 -148.3646 -150.9102 19.7553 -9.9447 -2.0846

JOB |

Energies

Energy Value Units
SCF Done: -1141.87988418 Eh
Zero-point correction 0.431602 Eh
Thermal correction to Energy 0.457629 Eh
Thermal correction to Enthalpy 0.458573 Eh
Thermal correction to Gibbs Free Energy 0.371965 Eh
Sum of electronic and zero-point Energies -1141.448282 Eh
Sum of electronic and thermal Energies -1141.422256 Eh
Sum of electronic and thermal Enthalpies -1141.421311 Eh
Sum of electronic and thermal Free Energies -1141.507919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3389 -1.1435 1.1895 1.6845

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7227 -151.4056 -150.8102 -18.8140 10.8112 -1.2430

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