GENERAL INFO

Title: 000086415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58647
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: -1032.48363495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3767 -5.5827 2.1076 5.9792

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1312 -129.9832 -146.6699 -3.5126 -4.5506 15.3685

JOB |

Energies

Energy Value Units
SCF Done: -1032.48359382 Eh
Zero-point correction 0.420500 Eh
Thermal correction to Energy 0.444907 Eh
Thermal correction to Enthalpy 0.445851 Eh
Thermal correction to Gibbs Free Energy 0.362452 Eh
Sum of electronic and zero-point Energies -1032.063094 Eh
Sum of electronic and thermal Energies -1032.038687 Eh
Sum of electronic and thermal Enthalpies -1032.037743 Eh
Sum of electronic and thermal Free Energies -1032.121142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7286 4.8459 -3.4256 5.9790

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6354 -124.0156 -153.0210 3.7903 4.4613 9.2068

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