GENERAL INFO

Title: 000048271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 N 1 O 3
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: -1020.48097549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6810 2.8435 0.7649 3.3906

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5192 -135.4060 -137.8689 17.7547 1.1679 3.7544

JOB |

Energies

Energy Value Units
SCF Done: -1020.48089253 Eh
Zero-point correction 0.446645 Eh
Thermal correction to Energy 0.470941 Eh
Thermal correction to Enthalpy 0.471885 Eh
Thermal correction to Gibbs Free Energy 0.387390 Eh
Sum of electronic and zero-point Energies -1020.034247 Eh
Sum of electronic and thermal Energies -1020.009951 Eh
Sum of electronic and thermal Enthalpies -1020.009007 Eh
Sum of electronic and thermal Free Energies -1020.093503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6728 2.9169 -0.4359 3.3907

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1914 -132.7305 -140.1983 17.2988 -6.0641 1.5424

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