GENERAL INFO

Title: 000005097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2974
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: -1141.87991883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2365 1.2270 -1.1292 1.6842

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7408 -148.3662 -150.9083 19.7554 -9.9456 -2.0864

JOB |

Energies

Energy Value Units
SCF Done: -1141.87988424 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
0.3392 -1.1437 1.1892 1.6844

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7239 -151.4042 -150.8102 -18.8151 10.8108 -1.2439

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