GENERAL INFO

Title: 000146930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 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: -1036.02843329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0707 -3.9785 1.0747 5.1394

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0821 -144.0561 -146.0138 4.0168 2.6926 6.9879

JOB |

Energies

Energy Value Units
SCF Done: -1036.02836571 Eh
Zero-point correction 0.489895 Eh
Thermal correction to Energy 0.513818 Eh
Thermal correction to Enthalpy 0.514762 Eh
Thermal correction to Gibbs Free Energy 0.436572 Eh
Sum of electronic and zero-point Energies -1035.538470 Eh
Sum of electronic and thermal Energies -1035.514548 Eh
Sum of electronic and thermal Enthalpies -1035.513603 Eh
Sum of electronic and thermal Free Energies -1035.591794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0320 -4.0911 -0.6970 5.1396

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7018 -145.4769 -144.7753 -4.0248 2.9995 -7.2126

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