GENERAL INFO

Title: 000045021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28465
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: -1075.76371101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7956 -3.6942 1.3110 5.4564

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0502 -152.8293 -148.3939 -10.8349 1.2686 6.8923

JOB |

Energies

Energy Value Units
SCF Done: -1075.76359969 Eh
Zero-point correction 0.459200 Eh
Thermal correction to Energy 0.487035 Eh
Thermal correction to Enthalpy 0.487979 Eh
Thermal correction to Gibbs Free Energy 0.397682 Eh
Sum of electronic and zero-point Energies -1075.304399 Eh
Sum of electronic and thermal Energies -1075.276565 Eh
Sum of electronic and thermal Enthalpies -1075.275621 Eh
Sum of electronic and thermal Free Energies -1075.365918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4302 2.9387 1.2296 5.4566

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6202 -152.2898 -144.3538 15.8141 3.9618 0.2409

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