GENERAL INFO

Title: 000040282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 N 2 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: -1075.78939222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1165 -2.1746 0.7889 2.5686

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4555 -145.5278 -148.0980 -10.0730 3.3730 1.5885

JOB |

Energies

Energy Value Units
SCF Done: -1075.78932698 Eh
Zero-point correction 0.463943 Eh
Thermal correction to Energy 0.488838 Eh
Thermal correction to Enthalpy 0.489782 Eh
Thermal correction to Gibbs Free Energy 0.405060 Eh
Sum of electronic and zero-point Energies -1075.325384 Eh
Sum of electronic and thermal Energies -1075.300489 Eh
Sum of electronic and thermal Enthalpies -1075.299545 Eh
Sum of electronic and thermal Free Energies -1075.384267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1141 -2.2291 0.6223 2.5685

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4581 -145.6961 -147.8501 -10.2863 2.4732 1.7788

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