GENERAL INFO

Title: 000183296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 N 4 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: -1032.48206065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5082 0.5448 1.3618 2.1038

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2609 -138.8033 -148.0746 -17.2796 -3.4248 5.5225

JOB |

Energies

Energy Value Units
SCF Done: -1032.48209287 Eh
Zero-point correction 0.419741 Eh
Thermal correction to Energy 0.444513 Eh
Thermal correction to Enthalpy 0.445457 Eh
Thermal correction to Gibbs Free Energy 0.363904 Eh
Sum of electronic and zero-point Energies -1032.062352 Eh
Sum of electronic and thermal Energies -1032.037580 Eh
Sum of electronic and thermal Enthalpies -1032.036636 Eh
Sum of electronic and thermal Free Energies -1032.118189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3790 0.9886 1.2438 2.1038

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5824 -132.0522 -149.6409 -18.0651 -0.0062 3.7304

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