GENERAL INFO

Title: 000039194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 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: -1076.98179245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4733 0.8384 0.7654 1.2300

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7875 -143.0569 -149.1285 10.9429 4.8450 -1.0350

JOB |

Energies

Energy Value Units
SCF Done: -1076.98175025 Eh
Zero-point correction 0.482357 Eh
Thermal correction to Energy 0.510586 Eh
Thermal correction to Enthalpy 0.511530 Eh
Thermal correction to Gibbs Free Energy 0.418673 Eh
Sum of electronic and zero-point Energies -1076.499393 Eh
Sum of electronic and thermal Energies -1076.471164 Eh
Sum of electronic and thermal Enthalpies -1076.470220 Eh
Sum of electronic and thermal Free Energies -1076.563077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4967 -0.6360 -0.9283 1.2300

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3935 -143.1012 -149.2902 -9.1753 -6.6833 0.2913

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