GENERAL INFO

Title: 000161375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 N 1 O 4
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: -1095.54623864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5227 -1.3724 1.9941 2.4765

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.3382 -141.2301 -146.2974 -8.9175 -10.9213 -0.9692

JOB |

Energies

Energy Value Units
SCF Done: -1095.54626163 Eh
Zero-point correction 0.453487 Eh
Thermal correction to Energy 0.476191 Eh
Thermal correction to Enthalpy 0.477135 Eh
Thermal correction to Gibbs Free Energy 0.402417 Eh
Sum of electronic and zero-point Energies -1095.092775 Eh
Sum of electronic and thermal Energies -1095.070071 Eh
Sum of electronic and thermal Enthalpies -1095.069127 Eh
Sum of electronic and thermal Free Energies -1095.143845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5675 1.4311 1.9400 2.4766

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.3582 -140.7796 -146.5785 -7.2150 11.9294 0.7359

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