GENERAL INFO

Title: 000057769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 31 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: -1021.69181616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8253 1.1665 0.4349 4.0228

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9877 -134.1436 -144.9761 8.2102 2.7745 -3.2399

JOB |

Energies

Energy Value Units
SCF Done: -1021.69181721 Eh
Zero-point correction 0.465171 Eh
Thermal correction to Energy 0.491641 Eh
Thermal correction to Enthalpy 0.492585 Eh
Thermal correction to Gibbs Free Energy 0.405431 Eh
Sum of electronic and zero-point Energies -1021.226646 Eh
Sum of electronic and thermal Energies -1021.200176 Eh
Sum of electronic and thermal Enthalpies -1021.199232 Eh
Sum of electronic and thermal Free Energies -1021.286386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7849 -1.2730 0.4838 4.0225

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3540 -134.3679 -145.3159 8.4595 -3.3304 2.4865

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