GENERAL INFO

Title: 000178144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 N 3 O 2
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: -1054.71420510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8606 1.7045 1.1883 5.2861

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1472 -139.3753 -148.3420 8.3620 6.5916 -4.7417

JOB |

Energies

Energy Value Units
SCF Done: -1054.71417041 Eh
Zero-point correction 0.449535 Eh
Thermal correction to Energy 0.476573 Eh
Thermal correction to Enthalpy 0.477517 Eh
Thermal correction to Gibbs Free Energy 0.388316 Eh
Sum of electronic and zero-point Energies -1054.264636 Eh
Sum of electronic and thermal Energies -1054.237597 Eh
Sum of electronic and thermal Enthalpies -1054.236653 Eh
Sum of electronic and thermal Free Energies -1054.325854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8800 -1.4985 -1.3723 5.2861

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3652 -138.5860 -149.2690 -8.1054 -8.0377 -3.2755

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